LMucko/crystallography-open-database huggingface dataset:
Experimental Charge Density Analysis of a Gallium(I) N-Heterocyclic Carbene Analogue
Jacob Overgaard; Cameron Jones; Deepak Dange; James A. Platts; Inorganic Chemistry 50 (2011) 8418–8426; doi:10.1021/ic2009946

data_4326085
_publ_section_title
;
 Experimental Charge Density Analysis of a Gallium(I) N-Heterocyclic
 Carbene Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8418
_journal_page_last               8426
_journal_paper_doi               10.1021/ic2009946
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C37 H56 Ga1 N3'
_chemical_formula_sum            'C37 H56 Ga N3'
_chemical_formula_weight         612.57
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.1032(12)
_cell_angle_beta                 95.2802(12)
_cell_angle_gamma                97.5155(12)
_cell_formula_units_Z            2
_cell_length_a                   9.6399(2)
_cell_length_b                   10.56170(10)
_cell_length_c                   17.7407(2)
_cell_measurement_temperature    90
_cell_volume                     1695.23(5)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.98
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_full        50.0
_diffrn_reflns_theta_max         50.0407
_diffrn_reflns_theta_min         2.0250
_exptl_absorpt_coefficient_mu    0.84
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         29483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.019
_refine_ls_R_Fsqd_factor         0.019
_refine_ls_shift/su_max          0.00053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.036
_cod_data_source_file            ic2009946_si_002.cif
_cod_data_source_block           XD
_cod_original_formula_sum        'C37 H56 Ga1 N3'
_cod_database_code               4326085
_atom_site_anharm_details
;
The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :

      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)

The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
;
Intramolecular N→Sn Coordination in Tin(II) and Tin(IV) Compounds Based on Enantiopure Ephedrine Derivatives
Thomas Zöller; Ljuba Iovkova-Berends; Thorsten Berends; Christina Dietz; Gerrit Bradtmöller; Klaus Jurkschat; Inorganic Chemistry 50 (2011) 8645–8653; doi:10.1021/ic201203u

data_4326183
_publ_contact_author             'Christina Dietz'
_publ_contact_author_email       christina.dietz@tu-dortmund.de
_publ_section_title
;
 Intramolecular N\\rightarrowSn Coordination in Tin(II) and Tin(IV)
 Compounds Based on Enantiopure Ephedrine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8645
_journal_page_last               8653
_journal_paper_doi               10.1021/ic201203u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C22 H32 N2 O2'
_chemical_formula_sum            'C22 H32 N2 O2'
_chemical_formula_weight         356.50
_chemical_name_common            N,N'-ethylenebis-(1R,2S)-ephedrine
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0717(2)
_cell_length_b                   13.6182(4)
_cell_length_c                   21.1941(7)
_cell_measurement_reflns_used    38273
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.44
_cell_volume                     2041.07(11)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Xcalibur2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_theta_full        25.50
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_refine_diff_density_max         0.087
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(9)
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0623
_cod_data_source_file            ic201203u_si_001_1.cif
_cod_data_source_block           compound1
_cod_database_code               4326183
Intramolecular N→Sn Coordination in Tin(II) and Tin(IV) Compounds Based on Enantiopure Ephedrine Derivatives
Thomas Zöller; Ljuba Iovkova-Berends; Thorsten Berends; Christina Dietz; Gerrit Bradtmöller; Klaus Jurkschat; Inorganic Chemistry 50 (2011) 8645–8653; doi:10.1021/ic201203u

data_4326184
_publ_contact_author             'Christina Dietz'
_publ_contact_author_email       christina.dietz@tu-dortmund.de
_publ_section_title
;
 Intramolecular N\\rightarrowSn Coordination in Tin(II) and Tin(IV)
 Compounds Based on Enantiopure Ephedrine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8645
_journal_page_last               8653
_journal_paper_doi               10.1021/ic201203u
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H33 N2 O2, Br'
_chemical_formula_sum            'C22 H33 Br N2 O2'
_chemical_formula_weight         437.41
_chemical_name_common
;
(3R,4S,5R,9S,10R)-1,1-dibromido-3,10-diphenyl-4,5,8,9-tetramethyl-
(5,8-diaza-2,11-dioxa-1-stanna(II)tricyclo[3.2.3.0^1,5^.0^1,8^]undecane)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.715(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6385(5)
_cell_length_b                   10.3591(10)
_cell_length_c                   14.0457(14)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.45
_cell_volume                     1098.58(17)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Xcalibur2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_theta_full        25.49
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(7)
_refine_ls_goodness_of_fit_ref   0.689
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.689
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0469
_cod_data_source_file            ic201203u_si_001_2.cif
_cod_data_source_block           compound1a
_cod_database_code               4326184
Intramolecular N\ρightarrowSn Coordination in Tin(II) and Tin(IV) Compounds Based on Enantiopure Ephedrine Derivatives
Thomas Zöller; Ljuba Iovkova-Berends; Thorsten Berends; Christina Dietz; Gerrit Bradtmöller; Klaus Jurkschat; Inorganic Chemistry 50 (2011) 8645–8653; doi:10.1021/ic201203u

data_4326185
_publ_contact_author             'Christina Dietz'
_publ_contact_author_email       christina.dietz@tu-dortmund.de
_publ_section_title
;
 Intramolecular N\\rightarrowSn Coordination in Tin(II) and Tin(IV)
 Compounds Based on Enantiopure Ephedrine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8645
_journal_page_last               8653
_journal_paper_doi               10.1021/ic201203u
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H30 N2 O2 Sn, C6 H6'
_chemical_formula_sum            'C28 H36 N2 O2 Sn'
_chemical_formula_weight         551.28
_chemical_name_common
;
(3R,4S,5R,8S,9S,10R)-3,10-Diphenyl-4,5,8,9-tetramethyl-
(5,8-diaza-2,11-dioxa-1-stanna(II)tricyclo[3.2.3.0^1,5^.0^1,8^]undecane)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.899(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0576(3)
_cell_length_b                   17.9392(6)
_cell_length_c                   10.6368(4)
_cell_measurement_reflns_used    8904
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7506
_cell_measurement_theta_min      2.9437
_cell_volume                     1317.76(9)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Xcalibur2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_theta_full        25.50
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(14)
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0475
_cod_data_source_file            ic201203u_si_001_3.cif
_cod_data_source_block           compound2
_cod_database_code               4326185
Intramolecular N\ρightarrowSn Coordination in Tin(II) and Tin(IV) Compounds Based on Enantiopure Ephedrine Derivatives
Thomas Zöller; Ljuba Iovkova-Berends; Thorsten Berends; Christina Dietz; Gerrit Bradtmöller; Klaus Jurkschat; Inorganic Chemistry 50 (2011) 8645–8653; doi:10.1021/ic201203u

data_4326186
_publ_contact_author             'Christina Dietz'
_publ_contact_author_email       christina.dietz@tu-dortmund.de
_publ_section_title
;
 Intramolecular N\\rightarrowSn Coordination in Tin(II) and Tin(IV)
 Compounds Based on Enantiopure Ephedrine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8645
_journal_page_last               8653
_journal_paper_doi               10.1021/ic201203u
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H30 N2 O7 Sn W'
_chemical_formula_sum            'C27 H30 N2 O7 Sn W'
_chemical_formula_weight         797.07
_chemical_melting_point          472
_chemical_name_common
;
Pentacarbonyl{(3R,4S,5R,8S,9S,10R)-3,10-diphenyl-4,5,8,9-tetramethyl-
(5,8-diaza-2,11-dioxa-1-stanna(II)tricyclo[3.2.3.0^1,5^.0^1,8^]undecane)}
tungsten(0)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0554(4)
_cell_length_b                   16.7756(19)
_cell_length_c                   25.249(6)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0725
_cell_measurement_theta_min      2.0123
_cell_volume                     2988.4(8)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Xcalibur2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_theta_full        25.50
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_platon_squeeze_details
;
;
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(7)
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0525
_cod_data_source_file            ic201203u_si_001_4.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        2988.5(8)
_cod_database_code               4326186
Intramolecular N\ρightarrowSn Coordination in Tin(II) and Tin(IV) Compounds Based on Enantiopure Ephedrine Derivatives
Thomas Zöller; Ljuba Iovkova-Berends; Thorsten Berends; Christina Dietz; Gerrit Bradtmöller; Klaus Jurkschat; Inorganic Chemistry 50 (2011) 8645–8653; doi:10.1021/ic201203u

data_4326187
_publ_contact_author             'Christina Dietz'
_publ_contact_author_email       christina.dietz@tu-dortmund.de
_publ_section_title
;
 Intramolecular N\\rightarrowSn Coordination in Tin(II) and Tin(IV)
 Compounds Based on Enantiopure Ephedrine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8645
_journal_page_last               8653
_journal_paper_doi               10.1021/ic201203u
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H30 Cr N2 O7 Sn'
_chemical_formula_sum            'C27 H30 Cr N2 O7 Sn'
_chemical_formula_weight         665.22
_chemical_melting_point          458
_chemical_name_common
;
Pentacarbonyl{(3R,4S,5R,8S,9S,10R)-3,10-diphenyl-4,5,8,9-tetramethyl-
(5,8-diaza-2,11-dioxa-1-stanna(II)tricyclo[3.2.3.0^1,5^.0^1,8^]undecane)}
chromium(0)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0618(4)
_cell_length_b                   16.7376(12)
_cell_length_c                   25.3834(17)
_cell_measurement_reflns_used    11255
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.01
_cell_volume                     3000.3(3)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Xcalibur2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_theta_full        25.49
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_platon_squeeze_details
;
;
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(16)
_refine_ls_goodness_of_fit_ref   0.700
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.700
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0393
_cod_data_source_file            ic201203u_si_001_5.cif
_cod_data_source_block           compound5
_cod_database_code               4326187
Intramolecular N→Sn Coordination in Tin(II) and Tin(IV) Compounds Based on Enantiopure Ephedrine Derivatives
Thomas Zöller; Ljuba Iovkova-Berends; Thorsten Berends; Christina Dietz; Gerrit Bradtmöller; Klaus Jurkschat; Inorganic Chemistry 50 (2011) 8645–8653; doi:10.1021/ic201203u

data_4326188
_publ_contact_author             'Christina Dietz'
_publ_contact_author_email       christina.dietz@tu-dortmund.de
_publ_section_title
;
 Intramolecular N\\rightarrowSn Coordination in Tin(II) and Tin(IV)
 Compounds Based on Enantiopure Ephedrine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8645
_journal_page_last               8653
_journal_paper_doi               10.1021/ic201203u
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C44 H62 N4 O7 Sn2'
_chemical_formula_sum            'C44 H62 N4 O7 Sn2'
_chemical_formula_weight         996.36
_chemical_melting_point          478
_chemical_name_common
;
\m~2~-Oxo-bis{hydroxido-[(3R,4S,5R,8R,9S,10R)-3,10-Diphenyl-
4,5,8,9-tetramethyl-(5,8-diaza-2,11-dioxa-1-stanna(IV)
tricyclo[3.2.3.0^1,5^.0^1,8^]undecane)]}
;
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8431(4)
_cell_length_b                   12.8431(4)
_cell_length_c                   32.8889(14)
_cell_measurement_reflns_used    8939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1453
_cell_measurement_theta_min      2.2381
_cell_volume                     5424.9(3)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Xcalibur2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_theta_full        25.50
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_platon_squeeze_details
;
;
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0739
_cod_data_source_file            ic201203u_si_001_6.cif
_cod_data_source_block           compound6a
_cod_database_code               4326188
Intergrowth Compounds in the Zn-Rich Zn−Pd System: Toward 1D Quasicrystal Approximants
Gourdon, Olivier; Miller, Gordon J.; Chemistry of Materials 18 (2006) 1848–; doi:10.1021/cm0526415

data_4001518
_publ_section_title
;
 Intergrowth Compounds in the Zn-Rich Zn&#x2212;Pd System:&#x00A0; Toward
 1D Quasicrystal Approximants
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1848
_journal_paper_doi               10.1021/cm0526415
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Pd16.68 Zn52.32'
_chemical_formula_weight         5195.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.929
_cell_length_b                   9.112
_cell_length_c                   33.32
_cell_volume                     3925.397
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    38.653
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    8.7884
_exptl_crystal_F_000             9396
_refine_ls_goodness_of_fit_gt    1.85
_refine_ls_goodness_of_fit_ref   1.46
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2533
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.5796
_refine_ls_shift/su_mean         0.3183
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                1184
_reflns_number_total             2533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm0526415si20051130_114813.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3925.4
_cod_original_sg_symbol_Hall     '-C -2zac;-2x'
_cod_original_sg_symbol_H-M      'C m c e'
_cod_database_code               4001518