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XPlain 1.1.6
November 5, 2009
Copyright 2008-2009 Rigaku, Inc.
XPlain uses the Computational Crystallography Toolbox (cctbx.sf.net).
XPlain is based in part on the work of the Qwt project (qwt.sf.net).
Interactive Mode
2012-05-18 09:39:09
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Cell imported from C:/data/MTAA1MER/texray.inf
Original unit cell:
a = 5.5162
b = 6.7001
c = 16.2064
alpha = 90
beta = 90
gamma = 90
volume = 598.974
Original unit cell uncertainty:
uncertainty(a) = 0.00825
uncertainty(b) = 0.0095
uncertainty(c) = 0.02525
uncertainty(alpha) = 0
uncertainty(beta) = 0
uncertainty(gamma) = 0
uncertainty(volume) = 1.54747
Original lattice centering = P
Original Laue class = m mm
Original space group = None
Command line input reflection filename = C:/data/MTAA1MER/f2plus.dat
874 reflections read from C:/data/MTAA1MER/f2plus.dat
------Lattice Centering------
2012-05-18 09:39:09
Lattice centering analysis:
P
Forbidden
Number observed = 0
Number with I > 5sigma(I) = 0
<I/sigma(I)> = 0
Allowed
Number observed = 874
Number with I > 5sigma(I) = 510
<I/sigma(I)> = 9.43116
A
Forbidden
Number observed = 0
Number with I > 5sigma(I) = 0
<I/sigma(I)> = 0
Allowed
Number observed = 874
Number with I > 5sigma(I) = 510
<I/sigma(I)> = 9.43116
B
Forbidden
Number observed = 0
Number with I > 5sigma(I) = 0
<I/sigma(I)> = 0
Allowed
Number observed = 874
Number with I > 5sigma(I) = 510
<I/sigma(I)> = 9.43116
C
Forbidden
Number observed = 0
Number with I > 5sigma(I) = 0
<I/sigma(I)> = 0
Allowed
Number observed = 874
Number with I > 5sigma(I) = 510
<I/sigma(I)> = 9.43116
I
Forbidden
Number observed = 434
Number with I > 5sigma(I) = 259
<I/sigma(I)> = 9.90215
Allowed
Number observed = 440
Number with I > 5sigma(I) = 251
<I/sigma(I)> = 8.9666
R
Forbidden
Number observed = 567
Number with I > 5sigma(I) = 325
<I/sigma(I)> = 9.28467
Allowed
Number observed = 307
Number with I > 5sigma(I) = 185
<I/sigma(I)> = 9.70172
Tolerances:
Upper limit of the LePage angular threshold (degrees) for Patterson
symmetry determination = 1
Lower limit of the Friedel pairing Rrim score for Patterson symmetry
determination = 0.05
Upper limit of the Friedel pairing Rrim score multiplier for Patterson
symmetry determination = 1.6
Upper limit of the I>5sigma(I) ratio of forbidden reflections/allowed
reflections for lattice centering determination = 0.01
Upper limit of the forbidden<I/sigma(I)>/allowed <I/sigma(I)> ratio for
latticecentering determination = 0.05
Upper limit of the I>5sigma(I) ratio of forbidden reflections/allowed
reflections for screw and glide determination = 0.13
Upper limit of the forbidden<I/sigma(I)>/allowed <I/sigma(I)> ratio for
screw and glide determination = 0.17
Upper limit of the forbidden reflection <I/sigma(I)> for
absence determination = 1
Fractional ambiguity factor for identifying borderline possibilities
= 0.7
Best centering choice = F
Current lattice centering = F
------Patterson Symmetry------
2012-05-18 09:39:13
Patterson symmetry analysis:
0). F m mm
Worst symmetry element Rrim = 0.23
Unit Cell:
a = 5.5162
b = 6.7001
c = 16.2064
alpha = 90
beta = 90
gamma = 90
1). C 2/m
Worst symmetry element Rrim = 0.226
Unit Cell:
a = 6.7001
b = 5.5162
c = 8.76839
alpha = 90
beta = 112.461
gamma = 90
2). I 2/m
Worst symmetry element Rrim = 0.221
Unit Cell:
a = 4.33935
b = 16.2064
c = 4.33935
alpha = 90
beta = 101.071
gamma = 90
3). C 2/m
Worst symmetry element Rrim = 0.23
Unit Cell:
a = 5.5162
b = 6.7001
c = 8.55973
alpha = 90
beta = 108.797
gamma = 90
4). P -1
Worst symmetry element Rrim = 0.221
Unit Cell:
a = 4.33935
b = 4.33935
c = 8.55973
alpha = 101.818
beta = 101.818
gamma = 101.071
Tolerances:
Upper limit of the LePage angular threshold (degrees) for Patterson
symmetry determination = 1
Lower limit of the Friedel pairing Rrim score for Patterson symmetry
determination = 0.05
Upper limit of the Friedel pairing Rrim score multiplier for Patterson
symmetry determination = 1.6
Upper limit of the I>5sigma(I) ratio of forbidden reflections/allowed
reflections for lattice centering determination = 0.01
Upper limit of the forbidden<I/sigma(I)>/allowed <I/sigma(I)> ratio for
latticecentering determination = 0.05
Upper limit of the I>5sigma(I) ratio of forbidden reflections/allowed
reflections for screw and glide determination = 0.13
Upper limit of the forbidden<I/sigma(I)>/allowed <I/sigma(I)> ratio for
screw and glide determination = 0.17
Upper limit of the forbidden reflection <I/sigma(I)> for
absence determination = 1
Fractional ambiguity factor for identifying borderline possibilities
= 0.7
Best choice: 0
Current lattice centering = F
Current Laue class = m mm
Net basis transformation =
1 0 0
0 1 0
0 0 1
Current unit cell:
a = 5.5162
b = 6.7001
c = 16.2064
alpha = 90
beta = 90
gamma = 90
volume = 598.974
Current unit cell uncertainty:
uncertainty(a) = 0.00825
uncertainty(b) = 0.0095
uncertainty(c) = 0.02525
uncertainty(alpha) = 0
uncertainty(beta) = 0
uncertainty(gamma) = 0
uncertainty(volume) = 1.54747
Constrained unit cell:
a = 5.5162
b = 6.7001
c = 16.2064
alpha = 90
beta = 90
gamma = 90
volume = 598.974
Constrained unit cell uncertainty:
uncertainty(a) = 0.00825
uncertainty(b) = 0.0095
uncertainty(c) = 0.02525
uncertainty(alpha) = 0
uncertainty(beta) = 0
uncertainty(gamma) = 0
uncertainty(volume) = 1.54747
------Space Group------
2012-05-18 09:39:15
Tolerances:
Upper limit of the LePage angular threshold (degrees) for Patterson
symmetry determination = 1
Lower limit of the Friedel pairing Rrim score for Patterson symmetry
determination = 0.05
Upper limit of the Friedel pairing Rrim score multiplier for Patterson
symmetry determination = 1.6
Upper limit of the I>5sigma(I) ratio of forbidden reflections/allowed
reflections for lattice centering determination = 0.01
Upper limit of the forbidden<I/sigma(I)>/allowed <I/sigma(I)> ratio for
latticecentering determination = 0.05
Upper limit of the I>5sigma(I) ratio of forbidden reflections/allowed
reflections for screw and glide determination = 0.13
Upper limit of the forbidden<I/sigma(I)>/allowed <I/sigma(I)> ratio for
screw and glide determination = 0.17
Upper limit of the forbidden reflection <I/sigma(I)> for
absence determination = 1
Fractional ambiguity factor for identifying borderline possibilities
= 0.7
Centricity Analysis (expected centrosymmetric = 0.968,
expectednoncentrosymmetric = 0.736):
<|E*E - 1|> = 0.745
sigma(<|E*E - 1|>) = 0.0653
Dominant screw axis and glide plane absences analysis:
d || (1, 0, 0)
Forbidden reflections = 60
Allowed reflections = 64
Forbidden <I/sigma(I)> = 8.926
Allowed <I/sigma(I)> = 9.599
Forbidden <I/sigma(I)>/Allowed <I/sigma(I)> = 0.9299
Forbidden reflections with I > 5sigma(I) = 41
Allowed reflections with I > 5sigma(I) = 41
Forbidden with I > 5sigma(I)/Allowed with I > 5sigma(I) = 1
d || (0, 1, 0)
Forbidden reflections = 42
Allowed reflections = 39
Forbidden <I/sigma(I)> = 12.05
Allowed <I/sigma(I)> = 11.4
Forbidden <I/sigma(I)>/Allowed <I/sigma(I)> = 1.057
Forbidden reflections with I > 5sigma(I) = 28
Allowed reflections with I > 5sigma(I) = 28
Forbidden with I > 5sigma(I)/Allowed with I > 5sigma(I) = 1
d || (0, 0, 1)
Forbidden reflections = 20
Allowed reflections = 20
Forbidden <I/sigma(I)> = 11.31
Allowed <I/sigma(I)> = 13.37
Forbidden <I/sigma(I)>/Allowed <I/sigma(I)> = 0.8458
Forbidden reflections with I > 5sigma(I) = 16
Allowed reflections with I > 5sigma(I) = 15
Forbidden with I > 5sigma(I)/Allowed with I > 5sigma(I) = 1.067
Space group analysis:
0). F 2 m m
Standard setting = F m m 2
Basis transformation =
0 1 0
0 0 1
1 0 0
Transformed unit cell = 6.7001, 16.2064, 5.5162, 90, 90, 90
Worst absence violation:
forbidden <I/sigma(I)>/allowed <I/sigma(I)> = 0
forbidden with I > 5sigma(I)/allowed with I > 5sigma(I) = 0
International Tables space group number = 42
Centric = no
Chiral = no
Entries in the Cambridge Structural Database = 45
Entries in the Inorganic Crystal Structure Database = 61
Entries in the Protein Data Bank Database = 0
1). F m 2 m
Standard setting = F m m 2
Basis transformation =
0 0 1
1 0 0
0 1 0
Transformed unit cell = 16.21, 5.516, 6.7, 90, 90, 90
Worst absence violation:
forbidden <I/sigma(I)>/allowed <I/sigma(I)> = 0
forbidden with I > 5sigma(I)/allowed with I > 5sigma(I) = 0
International Tables space group number = 42
Centric = no
Chiral = no
Entries in the Cambridge Structural Database = 45
Entries in the Inorganic Crystal Structure Database = 61
Entries in the Protein Data Bank Database = 0
2). F m m 2
Worst absence violation:
forbidden <I/sigma(I)>/allowed <I/sigma(I)> = 0
forbidden with I > 5sigma(I)/allowed with I > 5sigma(I) = 0
International Tables space group number = 42
Centric = no
Chiral = no
Entries in the Cambridge Structural Database = 45
Entries in the Inorganic Crystal Structure Database = 61
Entries in the Protein Data Bank Database = 0
3). F 2 22
Worst absence violation:
forbidden <I/sigma(I)>/allowed <I/sigma(I)> = 0
forbidden with I > 5sigma(I)/allowed with I > 5sigma(I) = 0
International Tables space group number = 22
Centric = no
Chiral = yes
Entries in the Cambridge Structural Database = 12
Entries in the Inorganic Crystal Structure Database = 33
Entries in the Protein Data Bank Database = 58
4). F m mm
Worst absence violation:
forbidden <I/sigma(I)>/allowed <I/sigma(I)> = 0
forbidden with I > 5sigma(I)/allowed with I > 5sigma(I) = 0
International Tables space group number = 69
Centric = yes
Chiral = no
Entries in the Cambridge Structural Database = 32
Entries in the Inorganic Crystal Structure Database = 241
Entries in the Protein Data Bank Database = 0
Current space group = F m m 2
Current lattice centering = F
Current Laue class = m mm
Net basis transformation =
0 1 0
0 0 1
1 0 0
Current unit cell:
a = 6.7
b = 16.21
c = 5.516
alpha = 90
beta = 90
gamma = 90
volume = 599
Current unit cell uncertainty:
uncertainty(a) = 0.0095
uncertainty(b) = 0.02525
uncertainty(c) = 0.00825
uncertainty(alpha) = 0
uncertainty(beta) = 0
uncertainty(gamma) = 0
uncertainty(volume) = 1.547
Constrained unit cell:
a = 6.7
b = 16.21
c = 5.516
alpha = 90
beta = 90
gamma = 90
volume = 599
Constrained unit cell uncertainty:
uncertainty(a) = 0.0095
uncertainty(b) = 0.02525
uncertainty(c) = 0.00825
uncertainty(alpha) = 0
uncertainty(beta) = 0
uncertainty(gamma) = 0
uncertainty(volume) = 1.547
------Output------
2012-05-18 09:39:20
Output parameter file contents:
Space group crystal system (CIF _space_group_crystal_system) = orthorhombic
Laue class = mmm
Unit cell a (CIF _cell_length_a) = 6.7
Unit cell b (CIF _cell_length_b) = 16.21
Unit cell c (CIF _cell_length_c) = 5.516
Unit cell alpha (CIF _cell_length_alpha) = 90
Unit cell beta (CIF _cell_length_beta) = 90
Unit cell gamma (CIF _cell_length_gamma) = 90
Unit cell a standard uncertainty = 0.0095
Unit cell b standard uncertainty = 0.02525
Unit cell c standard uncertainty = 0.00825
Unit cell alpha standard uncertainty = 0
Unit cell beta standard uncertainty = 0
Unit cell gamma standard uncertainty = 0
Unit cell volume (CIF _cell_volume) = 599
Unit cell volume standard uncertainty = 1.547
Constrained unit cell a (CIF _cell_length_a) = 6.7
Constrained unit cell b (CIF _cell_length_b) = 16.21
Constrained unit cell c (CIF _cell_length_c) = 5.516
Constrained unit cell alpha (CIF _cell_length_alpha) = 90
Constrained unit cell beta (CIF _cell_length_beta) = 90
Constrained unit cell gamma (CIF _cell_length_gamma) = 90
Constrained unit cell a standard uncertainty = 0.0095
Constrained unit cell b standard uncertainty = 0.02525
Constrained unit cell c standard uncertainty = 0.00825
Constrained unit cell alpha standard uncertainty = 0
Constrained unit cell beta standard uncertainty = 0
Constrained unit cell gamma standard uncertainty = 0
Constrained unit cell volume = 599
Constrained unit cell volume standard uncertainty = 1.547
Hermann Mauguin space group (CIF _space_group_name_H-M_alt) = F m m 2
International Tables space group number = 42
SHELX LATT = -4
SHELX SYMM (CIF _space_group_symop_operation_xyz) = -x,-y,z
SHELX SYMM (CIF _space_group_symop_operation_xyz) = -x,y,z
SHELX SYMM (CIF _space_group_symop_operation_xyz) = x,-y,z
Space group origin fixing flags = 001
Chemical formula (CIF _chemical_formula_sum) = C3 H1 Br2 N1 S1
Radiation wavelength (CIF _diffrn_radiation_wavelength) = 0.7107
Title = MTAA1
Formula Z (CIF _cell_formula_units_Z) = 4
density (CIF _exptl_crystal_density_diffrn) = 2.695
CIF _diffrn_orient_matrix_UB_11 = 0.1299
CIF _diffrn_orient_matrix_UB_12 = 0.01043
CIF _diffrn_orient_matrix_UB_13 = 0.0727
CIF _diffrn_orient_matrix_UB_21 = 0.02982
CIF _diffrn_orient_matrix_UB_22 = -0.019
CIF _diffrn_orient_matrix_UB_23 = -0.05057
CIF _diffrn_orient_matrix_UB_31 = 0.01682
CIF _diffrn_orient_matrix_UB_32 = 0.172
CIF _diffrn_orient_matrix_UB_33 = -0.05472
Mean reflection signal to noise ratio (<I/sigma(I)>) = 9.431
CIF _diffrn_reflns_av_sigmaI/netI = 0.09872
CIF _diffrn_reflns_av_R_equivalents = 0.1647
CIF _diffrn_reflns_number = 874
CIF _diffrn_reflns_number for reflections with I/sigma(I) > 3 = 755
CIF _diffrn_reflns_resolution_max = 1.203
CIF _diffrn_reflns_theta_max = 25.3
CIF _diffrn_reflns_theta_min = 2.514
CIF _reflns_shell_number_unique_all = 308
CIF _diffrn_reflns_transf_matrix_11 = 0
CIF _diffrn_reflns_transf_matrix_12 = 1
CIF _diffrn_reflns_transf_matrix_13 = 0
CIF _diffrn_reflns_transf_matrix_21 = 0
CIF _diffrn_reflns_transf_matrix_22 = 0
CIF _diffrn_reflns_transf_matrix_23 = 1
CIF _diffrn_reflns_transf_matrix_31 = 1
CIF _diffrn_reflns_transf_matrix_32 = 0
CIF _diffrn_reflns_transf_matrix_33 = 0
874 reflections written to C:/data/MTAA1MER/hkl.dat