Data Publication Text

enCIFer:Sm_2,5 Pydc.cif

data_publication_text

_publ_requested_journalJ.Chem.Soc.

_publ_contact_author_name'Prof. M. SaratchandraBabu'

_publ_contact_author_address

;Department of Chemistry

GITAM Institute of Science

GITAM University

Visakhapatnam-530045

;

_publ_contact_author_email

_publ_contact_author_phone'+91 9618611122'

loop_

_publ_author_name

_publ_author_address

'Gangu, Kranthi Kumar'

;Department of Chemistry

GITAM Institute of Science

GITAM University

Visakhapatnam-530045

;

'Mukkamal, SaratchandraBabu'

;Department of Chemistry

GITAM Institute of Science

GITAM University

Visakhapatnam-530045

;

data_gitam035

_audit_creation_methodSHELXL-97

Page 1

enCIFer:Sm_2,5 Pydc.cif

_chemical_name_systematic?

_chemical_name_common'Samariume(III) pyridine 2,5 dicarboxylate'

_chemical_formula_moiety'C7 H3 N2 O8 Sm, O'

_chemical_formula_sum'C7 H3 N2 O9 Sm'

_chemical_compound_source'Hydrothermal method'

_chemical_melting_point?

_exptl_crystal_descriptionblock

_exptl_crystal_colourRed

_diffrn_ambient_temperature150(2)

_chemical_formula_weight409.46

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

SmSm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_settingmonoclinic

_symmetry_space_group_name_H-M 'P 21/n'

_symmetry_int_tables_number14

_chemical_absolute_configuration?

loop_

Page 2

enCIFer:Sm_2,5 Pydc.cif

_symmetry_equiv_pos_as_xyz

'x, y, z'

'-x+1/2, y+1/2, -z+1/2'

'-x, -y, -z'

'x-1/2, -y-1/2, z-1/2'

_cell_length_a

_cell_length_b

_cell_length_c

_cell_angle_alpha

_cell_angle_beta

_cell_angle_gamma

_cell_volume

_cell_formula_units_Z

_cell_measurement_temperature

_cell_measurement_reflns_used

_cell_measurement_theta_min

_cell_measurement_theta_max

_exptl_crystal_size_max

_exptl_crystal_size_mid

_exptl_crystal_size_min

_exptl_crystal_density_meas

_exptl_crystal_density_diffrn

_exptl_crystal_density_method

_exptl_crystal_F_000

_exptl_absorpt_coefficient_mu

_exptl_absorpt_correction_T_min

_exptl_absorpt_correction_T_max

_exptl_absorpt_correction_type

_exptl_absorpt_process_details

9.3610(4)

8.3498(3)

16.7159(8)

90.00

106.310(5)

90.00

1253.98(9)

4

150(2)

6003

4.9161

71.8557

0.33

0.26

0.21

?

2.169

'not measured'

772

35.635

0.0299

0.0499

multi-scan

Page 3

enCIFer:Sm_2,5 Pydc.cif

;

CrysAlis RED, Oxford Diffraction Ltd.,

Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)

(compiled Oct 18 2006,16:28:17)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;

_diffrn_radiation_probe?

_diffrn_radiation_typeCuK\

_diffrn_radiation_wavelength1.5418

_diffrn_source'Micro-Focus (Cu) X-ray Source'

_diffrn_radiation_monochromator graphite

_diffrn_measurement_device_type 'OXFORD DIFFRACTION SUPER NOVA'

_diffrn_measurement_method\/q-scan

_diffrn_detector_area_resol_mean15.9948

_diffrn_standards_number?

_diffrn_standards_interval_count?

_diffrn_standards_interval_time ?

_diffrn_standards_decay_%?

_diffrn_reflns_number7230

_diffrn_reflns_av_R_equivalents 0.0332

_diffrn_reflns_av_sigmaI/netI0.0248

_diffrn_reflns_limit_h_min-11

_diffrn_reflns_limit_h_max8

_diffrn_reflns_limit_k_min-8

_diffrn_reflns_limit_k_max10

_diffrn_reflns_limit_l_min-19

_diffrn_reflns_limit_l_max20

_diffrn_reflns_theta_min4.92

_diffrn_reflns_theta_max72.00

_reflns_number_total2436

Page 4

enCIFer:Sm_2,5 Pydc.cif

_reflns_number_gt2405

_reflns_threshold_expression2sigma(I)

_computing_data_collection'CrysAlis CCD, Oxford Diffraction Ltd.,'

_computing_cell_refinement'CrysAlis RED, Oxford Diffraction Ltd.,'

_computing_data_reduction'CrysAlis RED, Oxford Diffraction Ltd.,'

_computing_structure_solution'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphicsOrtep3

_computing_publication_material Shelx97

_refine_special_details

;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ are statistically about twice as large as those based on F, and R-

factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coefFsqd

_refine_ls_matrix_typefull

_refine_ls_weighting_schemecalc

_refine_ls_weighting_details

'calc w=1/[\^2^(Fo^2^)+(0.1038P)^2^+15.2333P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primarydirect

_atom_sites_solution_secondary difmap

_atom_sites_solution_hydrogens geom

Page 5

enCIFer:Sm_2,5 Pydc.cif

_refine_ls_hydrogen_treatment / riding
_refine_ls_extinction_method / none
_refine_ls_extinction_coef / ?
_refine_ls_number_reflns / 2436
_refine_ls_number_parameters / 172
_refine_ls_number_restraints / 24
_refine_ls_R_factor_all / 0.0546
_refine_ls_R_factor_gt / 0.0543
_refine_ls_wR_factor_ref / 0.1656
_refine_ls_wR_factor_gt / 0.1653
_refine_ls_goodness_of_fit_ref / 1.176
_refine_ls_restrained_S_all / 1.170
_refine_ls_shift/su_max / 0.104
_refine_ls_shift/su_mean / 0.001

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group

Sm1 Sm 0.16720(4) 0.93087(5) 0.09881(2) 0.0060(2) Uani 1 1 d . . .

O1 O 0.3772(7) 0.5277(8) 0.2737(4) 0.0162(13) Uani 1 1 d . . .

Page 6

enCIFer:Sm_2,5 Pydc.cif

O2 O 0.2309(7) 0.7187(7) 0.2016(4) 0.0139(12) Uani 1 1 d . . .

O3 O 0.9278(7) 0.8316(7) 0.1052(4) 0.0144(12) Uani 1 1 d . . .

O4 O 0.7443(7) 0.9666(8) 0.0151(4) 0.0132(12) Uani 1 1 d . . .

O5 O 0.3467(8) 1.1500(9) 0.1549(4) 0.0238(15) Uani 1 1 d . . .

O6 O 0.0095(7) 1.1517(7) 0.0495(4) 0.0129(12) Uani 1 1 d . . .

O7 O 0.1653(7) 0.6823(7) 0.0156(4) 0.0164(13) Uani 1 1 d . . .

O8 O 0.0051(13) 0.5967(12) -0.1166(7) 0.053(3) Uani 1 1 d . . .

N1 N 0.4375(9) 0.8166(9) 0.1330(5) 0.0137(15) Uani 1 1 d . . .

N2 N 0.0570(9) 0.7135(9) -0.0457(5) 0.0215(17) Uani 1 1 d . . .

C1 C 0.3509(9) 0.6421(10) 0.2241(5) 0.0091(16) Uani 1 1 d . . .

C2 C 0.4741(10) 0.6959(10) 0.1884(5) 0.0105(16) Uani 1 1 d . . .

C3 C 0.6168(10) 0.6310(11) 0.2139(6) 0.0168(18) Uani 1 1 d . . .

H3 H 0.6398 0.5466 0.2536 0.020 Uiso 1 1 calc R . .

C4 C 0.7237(10) 0.6922(11) 0.1802(6) 0.0164(18) Uani 1 1 d U . .

H4 H 0.8227 0.6527 0.1980 0.020 Uiso 1 1 calc R . .

C5 C 0.6867(10) 0.8119(10) 0.1201(6) 0.0125(16) Uani 1 1 d U . .

C6 C 0.7965(8) 0.8759(10) 0.0763(5) 0.0085(16) Uani 1 1 d U . .

C7 C 0.5410(9) 0.8724(12) 0.1000(6) 0.0134(17) Uani 1 1 d U . .

H7 H 0.5152 0.9574 0.0607 0.016 Uiso 1 1 calc R . .

O101 O 0.3477(17) 0.4171(16) 0.0491(10) 0.041(4) Uiso 0.64(2) 1 d P A 1

O102 O 0.588(2) 0.261(3) 0.1049(13) 0.029(6) Uiso 0.36(2) 1 d P A 2

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

Sm1 0.0074(3) 0.0037(3) 0.0066(3) 0.00049(12) 0.0014(2) 0.00083(12)

Page 7

enCIFer:Sm_2,5 Pydc.cif

O1 0.020(3) 0.013(3) 0.017(3) 0.007(3) 0.009(3) 0.003(3)

O2 0.017(3) 0.012(3) 0.014(3) 0.001(2) 0.007(2) 0.001(2)

O3 0.019(3) 0.010(3) 0.013(3) 0.000(2) 0.002(2) -0.004(2)

O4 0.015(3) 0.013(3) 0.012(3) 0.005(2) 0.005(2) 0.001(2)

O5 0.027(4) 0.027(4) 0.022(3) -0.013(3) 0.014(3) -0.012(3)

O6 0.016(3) 0.008(3) 0.012(3) 0.001(2) -0.001(2) 0.003(2)

O7 0.020(3) 0.011(3) 0.015(3) -0.002(2) 0.000(2) 0.011(2)

O8 0.066(7) 0.032(4) 0.053(6) -0.002(4) 0.004(5) 0.005(5)

N1 0.019(4) 0.009(3) 0.012(3) 0.007(3) 0.003(3) 0.003(3)

N2 0.024(4) 0.015(4) 0.025(4) 0.002(3) 0.007(3) 0.006(3)

C1 0.010(4) 0.010(4) 0.007(4) 0.001(3) 0.002(3) 0.002(3)

C2 0.015(4) 0.008(4) 0.010(4) 0.003(3) 0.006(3) 0.001(3)

C3 0.019(5) 0.015(5) 0.016(4) 0.011(4) 0.005(3) 0.006(3)

C4 0.015(4) 0.014(4) 0.018(4) 0.009(3) 0.002(3) 0.003(3)

C5 0.015(4) 0.009(4) 0.013(4) 0.004(3) 0.004(3) 0.001(3)

C6 0.000(3) 0.012(4) 0.014(4) 0.001(3) 0.002(3) 0.000(3)

C7 0.004(4) 0.020(5) 0.017(4) 0.008(4) 0.004(3) -0.002(3)

_geom_special_details

;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

Page 8

enCIFer:Sm_2,5 Pydc.cif

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

Sm1 O6 2.361(6) / . ?
Sm1 O3 2.420(6) / 1_455 ?
Sm1 O1 2.421(6) / 2 / ?
Sm1 O2 2.423(6) / . ?
Sm1 O4 2.436(6) / 3_675 ?
Sm1 O5 2.483(7) / . ?
Sm1 O7 2.496(6) / . ?
Sm1 N1 2.613(8) / . ?
Sm1 O6 2.656(6) / 3_575 ?
Sm1 N2 2.965(8) / . ?
Sm1 Sm1 4.0293(8) / 3_575 ?
O1 / C1 / 1.244(11) / . ?
O1 / Sm1 2.421(6) / 2_545 ?
O2 / C1 / 1.255(11) / . ?
O3 / C6 / 1.244(11) / . ?
O3 / Sm1 2.420(6) / 1_655 ?
O4 / C6 / 1.257(11) / . ?
O4 / Sm1 2.436(6) / 3_675 ?
O6 / N2 / 1.279(10) / 3_575 ?
O6 / Sm1 2.656(6) / 3_575 ?
O7 / N2 / 1.249(10) / . ?
O8 / N2 / 1.507(13) / . ?
N1 / C7 / 1.327(11) / . ?
N1 / C2 / 1.346(11) / . ?
N2 / O6 / 1.279(10) / 3_575 ?
C1 / C2 / 1.508(11) / . ?
C2 / C3 / 1.393(12) / . ?

Page 9

enCIFer:Sm_2,5 Pydc.cif

C3 / C4 / 1.377(13) . ?
C3 / H3 / 0.9500 / . ?
C4 / C5 / 1.390(12) . ?
C4 / H4 / 0.9500 / . ?
C5 / C7 / 1.404(12) . ?
C5 / C6 / 1.515(11) . ?
C7 / H7 / 0.9500 / . ?

loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag

O6 Sm1 O3 77.7(2) . 1_455 ?

O6 Sm1 O1 78.5(2) .2 ?

O3 Sm1 O1 71.7(2) 1_455 2 ?

O6 Sm1 O2 145.5(2) . . ?

O3 Sm1 O2 76.4(2) 1_455 . ?

O1 Sm1 O2 71.9(2) 2 . ?

O6 Sm1 O4 76.7(2) . 3_675 ?

O3 Sm1 O4 132.7(2) 1_455 3_675 ?

O1 Sm1 O4 138.6(2) 2 3_675 ?

O2 Sm1 O4 137.8(2) . 3_675 ?

O6 Sm1 O5 81.2(3) . . ?

O3 Sm1 O5 140.6(2) 1_455 . ?

O1 Sm1 O5 71.8(2) 2 . ?

O2 Sm1 O5 105.4(2) . . ?

O4 Sm1 O5 72.1(2) 3_675 . ?

Page 10

enCIFer:Sm_2,5 Pydc.cif

O6 Sm1 O7 123.3(2) . . ?

O3 Sm1 O7 83.0(2) 1_455 . ?

O1 Sm1 O7 142.4(2) 2 . ?

O2 Sm1 O7 75.4(2) . . ?

O4 Sm1 O7 78.9(2) 3_675 . ?

O5 Sm1 O7 136.2(2) . . ?

O6 Sm1 N1 146.5(2) . . ?

O3 Sm1 N1 135.8(2) 1_455 . ?

O1 Sm1 N1 108.9(2) 2 . ?

O2 Sm1 N1 63.1(2) . . ?

O4 Sm1 N1 77.2(2) 3_675 . ?

O5 Sm1 N1 71.0(2) . . ?

O7 Sm1 N1 70.9(2) . . ?

O6 Sm1 O6 73.3(2) . 3_575 ?

O3 Sm1 O6 67.1(2) 1_455 3_575 ?

O1 Sm1 O6 133.8(2) 2 3_575 ?

O2 Sm1 O6 115.90(19) . 3_575 ?

O4 Sm1 O6 67.7(2) 3_675 3_575 ?

O5 Sm1 O6 136.2(2) . 3_575 ?

O7 Sm1 O6 50.11(19) . 3_575 ?

N1 Sm1 O6 114.9(2) . 3_575 ?

O6 Sm1 N2 98.8(2) . . ?

O3 Sm1 N2 73.2(2) 1_455 . ?

O1 Sm1 N2 144.5(2) 2 . ?

O2 Sm1 N2 95.2(2) . . ?

O4 Sm1 N2 72.3(2) 3_675 . ?

O5 Sm1 N2 143.3(2) . . ?

O7 Sm1 N2 24.6(2) . . ?

N1 Sm1 N2 92.8(2) . . ?

O6 Sm1 N2 25.5(2) 3_575 . ?

Page 11

enCIFer:Sm_2,5 Pydc.cif

O6 / Sm1 Sm1 39.16(14) / . 3_575 ?
O3 / Sm1 Sm1 67.57(14) / 1_455 3_575 ?
O1 / Sm1 Sm1 109.87(16) / 2 / 3_575 ?
O2 / Sm1 Sm1 140.42(15) / . / 3_575 ?
O4 / Sm1 Sm1 67.35(15) / 3_675 3_575 ?
O5 / Sm1 Sm1 112.70(18) / . / 3_575 ?
O7 / Sm1 Sm1 84.21(14) / . 3_575 ?
N1 / Sm1 Sm1 139.96(16) / . / 3_575 ?
O6 / Sm1 Sm1 34.15(13) / 3_575 3_575 ?
N2 / Sm1 Sm1 59.68(15) / . 3_575 ?
C1 / O1 / Sm1 142.5(6) . / 2_545 ?
C1 / O2 / Sm1 127.4(5) . / . ?
C6 / O3 / Sm1 135.0(5) . / 1_655 ?
C6 / O4 / Sm1 135.2(5) . / 3_675 ?
N2 / O6 / Sm1 162.3(6) 3_575 . ?
N2 / O6 / Sm1 90.8(5) / 3_575 / 3_575 ?
Sm1 O6 Sm1 106.7(2) . / 3_575 ?
N2 / O7 / Sm1 99.2(5) / . . ?
C7 / N1 / C2 / 118.3(8) / . . ?
C7 / N1 / Sm1 123.8(6) . . ?
C2 / N1 / Sm1 117.9(6) . . ?
O7 / N2 / O6 / 119.8(8) / . 3_575 ?
O7 / N2 / O8 / 121.2(7) / . . ?
O6 / N2 / O8 / 119.0(8) / 3_575 / . ?
O7 / N2 / Sm1 56.2(4) / . . ?
O6 / N2 / Sm1 63.6(4) / 3_575 / . ?
O8 / N2 / Sm1 177.3(6) . . ?
O1 / C1 / O2 / 125.7(8) / . . ?
O1 / C1 / C2 / 117.6(7) / . . ?
O2 / C1 / C2 / 116.7(7) / . . ?
N1 / C2 / C3 / 122.6(8) / . . ?

Page 12

enCIFer:Sm_2,5 Pydc.cif

N1 / C2 / C1 / 114.9(7) . . ?
C3 / C2 / C1 / 122.5(7) . . ?
C4 / C3 / C2 / 118.3(8) . . ?
C4 / C3 / H3 / 120.8 / . . ?
C2 / C3 / H3 / 120.8 / . . ?
C3 / C4 / C5 / 120.1(9) . . ?
C3 / C4 / H4 / 120.0 / . . ?
C5 / C4 / H4 / 120.0 / . . ?
C4 / C5 / C7 / 117.3(8) . . ?
C4 / C5 / C6 / 122.5(8) . . ?
C7 / C5 / C6 / 120.2(8) . . ?
O3 / C6 / O4 / 127.6(8) . . ?
O3 / C6 / C5 / 116.0(7) . . ?
O4 / C6 / C5 / 116.4(7) . . ?
N1 / C7 / C5 / 123.2(8) . . ?
N1 / C7 / H7 / 118.4 / . . ?
C5 / C7 / H7 / 118.4 / . . ?

loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

O6 Sm1 O2 C1 -159.5(6) . . . . ?

O3 Sm1 O2 C1 158.1(7) 1_455 . . . ?

Page 13

enCIFer:Sm_2,5 Pydc.cif

O1 Sm1 O2 C1 -127.1(7) 2 . . . ?

O4 Sm1 O2 C1 17.6(8) 3_675 . . . ?

O5 Sm1 O2 C1 -62.6(7) . . . . ?

O7 Sm1 O2 C1 71.9(7) . . . . ?

N1 Sm1 O2 C1 -3.8(6) . . . . ?

O6 Sm1 O2 C1 102.3(7) 3_575 . . . ?

N2 Sm1 O2 C1 86.7(7) . . . . ?

Sm1 Sm1 O2 C1 133.4(6) 3_575 . . . ?

O3 Sm1 O6 N2 102.3(19) 1_455 . . 3_575 ?

O1 Sm1 O6 N2 28.8(19) 2 . . 3_575 ?

O2 Sm1 O6 N2 60(2) . . . 3_575 ?

O4 Sm1 O6 N2 -117.9(19) 3_675 . . 3_575 ?

O5 Sm1 O6 N2 -44.3(18) . . . 3_575 ?

O7 Sm1 O6 N2 175.2(18) . . . 3_575 ?

N1 Sm1 O6 N2 -78.3(19) . . . 3_575 ?

O6 Sm1 O6 N2 172(2) 3_575 . . 3_575 ?

N2 Sm1 O6 N2 172.8(17) . . . 3_575 ?

Sm1 Sm1 O6 N2 172(2) 3_575 . . 3_575 ?

O3 Sm1 O6 Sm1 -69.5(2) 1_455 . . 3_575 ?

O1 Sm1 O6 Sm1 -143.0(3) 2 . . 3_575 ?

O2 Sm1 O6 Sm1 -111.6(3) . . . 3_575 ?

O4 Sm1 O6 Sm1 70.4(2) 3_675 . . 3_575 ?

O5 Sm1 O6 Sm1 144.0(3) . . . 3_575 ?

O7 Sm1 O6 Sm1 3.5(3) . . . 3_575 ?

N1 Sm1 O6 Sm1 110.0(4) . . . 3_575 ?

O6 Sm1 O6 Sm1 0.0 3_575 . . 3_575 ?

N2 Sm1 O6 Sm1 1.1(3) . . . 3_575 ?

O6 Sm1 O7 N2 -5.7(6) . . . . ?

O3 Sm1 O7 N2 64.6(5) 1_455 . . . ?

O1 Sm1 O7 N2 111.8(6) 2 . . . ?

Page 14

enCIFer:Sm_2,5 Pydc.cif

O2 Sm1 O7 N2 142.3(6) . . . . ?

O4 Sm1 O7 N2 -71.5(5) 3_675 . . . ?

O5 Sm1 O7 N2 -120.5(5) . . . . ?

N1 Sm1 O7 N2 -151.6(6) . . . . ?

O6 Sm1 O7 N2 -1.3(5) 3_575 . . . ?

Sm1 Sm1 O7 N2 -3.5(5) 3_575 . . . ?

O6 Sm1 N1 C7 -22.3(9) . . . . ?

O3 Sm1 N1 C7 157.0(6) 1_455 . . . ?

O1 Sm1 N1 C7 -120.1(7) 2 . . . ?

O2 Sm1 N1 C7 -177.3(8) . . . . ?

O4 Sm1 N1 C7 17.2(7) 3_675 . . . ?

O5 Sm1 N1 C7 -58.0(7) . . . . ?

O7 Sm1 N1 C7 99.8(7) . . . . ?

O6 Sm1 N1 C7 75.0(7) 3_575 . . . ?

N2 Sm1 N1 C7 88.4(7) . . . . ?

Sm1 Sm1 N1 C7 45.0(8) 3_575 . . . ?

O6 Sm1 N1 C2 156.7(5) . . . . ?

O3 Sm1 N1 C2 -24.1(8) 1_455 . . . ?

O1 Sm1 N1 C2 58.8(7) 2 . . . ?

O2 Sm1 N1 C2 1.6(6) . . . . ?

O4 Sm1 N1 C2 -163.8(7) 3_675 . . . ?

O5 Sm1 N1 C2 120.9(6) . . . . ?

O7 Sm1 N1 C2 -81.3(6) . . . . ?

O6 Sm1 N1 C2 -106.1(6) 3_575 . . . ?

N2 Sm1 N1 C2 -92.7(6) . . . . ?

Sm1 Sm1 N1 C2 -136.0(5) 3_575 . . . ?

Sm1 O7 N2 O6 2.5(9) . . . 3_575 ?

Sm1 O7 N2 O8 -179.1(8) . . . . ?

O6 Sm1 N2 O7 175.2(5) . . . . ?

O3 Sm1 N2 O7 -110.6(5) 1_455 . . . ?

O1 Sm1 N2 O7 -102.2(6) 2 . . . ?

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enCIFer:Sm_2,5 Pydc.cif

O2 / Sm1 N2 O7 -36.5(5) / . . . / . ?
O4 / Sm1 N2 O7 102.3(5) / 3_675 / . . . ?
O5 / Sm1 N2 O7 88.1(6) . . . / . ?
N1 / Sm1 N2 O7 26.7(5) . . . / . ?
O6 / Sm1 N2 O7 177.6(9) / 3_575 / . . . ?
Sm1 Sm1 N2 O7 176.0(6) / 3_575 / . . . ?
O6 / Sm1 N2 O6 -2.4(6) . . . / 3_575 ?
O3 / Sm1 N2 O6 71.8(5) 1_455 / . . 3_575 ?
O1 / Sm1 N2 O6 80.2(6) 2 / . . / 3_575 ?
O2 / Sm1 N2 O6 145.9(5) / . . . / 3_575 ?
O4 / Sm1 N2 O6 -75.3(5) / 3_675 / . . 3_575 ?
O5 / Sm1 N2 O6 -89.5(6) / . . . / 3_575 ?
O7 / Sm1 N2 O6 -177.6(9) / . . . / 3_575 ?
N1 / Sm1 N2 O6 -150.9(5) / . . . / 3_575 ?
Sm1 Sm1 N2 O6 -1.6(4) / 3_575 / . . 3_575 ?
O6 / Sm1 N2 O8 -168(15) / . . . / . ?
O3 / Sm1 N2 O8 -94(15) 1_455 / . . . ?
O1 / Sm1 N2 O8 -86(15) 2 / . . / . ?
O2 / Sm1 N2 O8 -20(15) . . . / . ?
O4 / Sm1 N2 O8 119(15) 3_675 / . . . ?
O5 / Sm1 N2 O8 104(15) . . . / . ?
O7 / Sm1 N2 O8 16(14) . . . . / ?
N1 / Sm1 N2 O8 43(15) . . . . / ?
O6 / Sm1 N2 O8 -166(15) / 3_575 / . . . ?
Sm1 Sm1 N2 O8 -168(15) / 3_575 . . . ?
Sm1 O1 C1 O2 -38.0(15) / 2_545 . . . ?
Sm1 O1 C1 C2 141.0(7) / 2_545 / . . . ?
Sm1 O2 C1 O1 -175.8(6) . . / . . ?
Sm1 O2 C1 C2 5.2(10) . . . / . ?
C7 / N1 C2 C3 1.9(13) . . . . / ?
Sm1 N1 C2 C3 -177.1(7) . . / . . ?

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enCIFer:Sm_2,5 Pydc.cif

C7 / N1 / C2 / C1 / 178.9(8) . . . . ?
Sm1 N1 C2 C1 -0.1(9) . . . . ?
O1 / C1 / C2 / N1 / 178.0(8) . . . . ?
O2 / C1 / C2 / N1 / -2.9(11) . . . . ?
O1 / C1 / C2 / C3 / -5.1(12) . . . . ?
O2 / C1 / C2 / C3 / 174.0(8) . . . . ?
N1 / C2 / C3 / C4 / -0.7(14) . . . . ?
C1 / C2 / C3 / C4 / -177.4(8) . . . . ?
C2 / C3 / C4 / C5 / -2.2(14) . . . . ?
C3 / C4 / C5 / C7 / 3.8(14) . . . . ?
C3 / C4 / C5 / C6 / -175.6(9) . . . . ?

Sm1 O3 C6 O4 21.2(14) 1_655 . . . ?

Sm1 O3 C6 C5 -159.2(6) 1_655 . . . ?

Sm1 O4 C6 O3 14.2(15) 3_675 . . . ?

Sm1 O4 C6 C5 -165.5(6) 3_675 . . . ?

C4 C5 C6 O3 -9.7(13) . . . . ?

C7 C5 C6 O3 170.9(8) . . . . ?

C4 C5 C6 O4 170.0(9) . . . . ?

C7 C5 C6 O4 -9.4(13) . . . . ?

C2 N1 C7 C5 -0.2(14) . . . . ?

Sm1 N1 C7 C5 178.7(7) . . . . ?

C4 C5 C7 N1 -2.7(14) . . . . ?

C6 C5 C7 N1 176.8(8) . . . . ?

_diffrn_measured_fraction_theta_max0.985

_diffrn_reflns_theta_full72.00

_diffrn_measured_fraction_theta_full0.985

_refine_diff_density_max4.085

_refine_diff_density_min-2.346

_refine_diff_density_rms0.318

Page 17