LMucko/crystallography-open-database huggingface dataset:
; Organometallics  (2005) –; doi:10.1021/om049324c

data_4060167
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049324c
_journal_year                    2005
_chemical_formula_moiety         'C30 H70 O7 Si6 '
_chemical_formula_sum            'C30 H70 O7 Si6'
_chemical_formula_weight         711.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.736(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0665(4)
_cell_length_b                   18.2356(7)
_cell_length_c                   21.3040(7)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.0
_cell_volume                     4297.3(3)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8273
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         ?
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.0049
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7657
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0765P)^2^+4.3466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                7657
_reflns_number_total             8273
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H70 O7 Si6 '
_cod_database_code               4060167
; Organometallics  (2005) –; doi:10.1021/om049324c

data_4060168
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049324c
_journal_year                    2005
_chemical_formula_moiety         'C36 H84 O10 Si8 '
_chemical_formula_sum            'C36 H84 O10 Si8'
_chemical_formula_weight         901.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 131.220(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.670(3)
_cell_length_b                   16.227(2)
_cell_length_c                   26.185(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      ?
_cell_volume                     10761(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7847
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         ?
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.0010
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6515
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1601P)^2^+21.2948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2793
_reflns_number_gt                6515
_reflns_number_total             7847
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36 H84 O10 Si8 '
_cod_database_code               4060168
; Organometallics  (2005) –; doi:10.1021/om049324c

data_4060169
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049324c
_journal_year                    2005
_chemical_formula_moiety         'C48 H112 O16 Si12'
_chemical_formula_sum            'C48 H112 O16 Si12'
_chemical_formula_weight         1282.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.28(1)
_cell_angle_beta                 104.711(8)
_cell_angle_gamma                100.054(6)
_cell_formula_units_Z            1
_cell_length_a                   11.552(2)
_cell_length_b                   18.738(3)
_cell_length_c                   9.449(1)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    286.2
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1909.4(5)
_diffrn_measurement_device_type  ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6212
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         ?
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.0414
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5412
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          -0.0950
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3161
_reflns_number_gt                5412
_reflns_number_total             6200
_reflns_threshold_expression     >2.0sigma(I)
_cod_database_code               4060169
; Organometallics  (2005) –; doi:

data_4060190
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C46 H55 Cl N2 O Os P2'
_chemical_formula_weight         939.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.394(3)
_cell_length_b                   10.756(2)
_cell_length_c                   31.271(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4158.1(15)
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22924
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+3.3633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                5026
_reflns_number_total             6725
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4060190
; Organometallics  (2004) –; doi:10.1021/om034227p

data_4060247
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034227p
_journal_year                    2004
_chemical_formula_sum            'C25 H60 Cl N O3 P3 Si2 V'
_chemical_formula_weight         658.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.455(4)
_cell_angle_beta                 85.320(4)
_cell_angle_gamma                80.216(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4054(8)
_cell_length_b                   9.600(2)
_cell_length_c                   20.416(1)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      3.02
_cell_volume                     1801.2(4)
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04735
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7900
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        ?
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             708.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_reflns_number_gt                3117
_reflns_number_total             4281
_reflns_threshold_expression     I>3.00\s(I)
_cod_database_code               4060247
; Organometallics  (2004) –; doi:10.1021/om034227p

data_4060248
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034227p
_journal_year                    2004
_chemical_formula_sum            'C27 H70 Cl2 I6 O8 P6 Si2 V'
_chemical_formula_weight         1648.13
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                70.408(2)
_cell_angle_beta                 88.465(2)
_cell_angle_gamma                84.656(2)
_cell_formula_units_Z            1
_cell_length_a                   10.504(2)
_cell_length_b                   10.977(1)
_cell_length_c                   13.3310(6)
_cell_measurement_reflns_used    4325
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      3.24
_cell_volume                     1441.8(2)
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05039
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12127
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        ?
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             789.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_reflns_number_gt                7581
_reflns_number_total             9159
_reflns_threshold_expression     I>3.00\s(I)
_cod_database_code               4060248
; Organometallics  (2004) –; doi:10.1021/om034380j

data_4060271
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034380j
_journal_year                    2004
_chemical_formula_moiety         'C49 H86 Br2 Ni2 P4'
_chemical_formula_sum            'C49 H86 Br2 Ni2 P4'
_chemical_formula_weight         1076.32
_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
_cell_angle_beta                 100.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.262(8)
_cell_length_b                   17.49(3)
_cell_length_c                   18.63(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      2.2208
_cell_volume                     2649.7(59)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9707
_diffrn_measured_fraction_theta_max 0.9822
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17207
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         27.87
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9236
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1062P)^2^+9.0578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                7451
_reflns_number_total             9236
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4060271
; Organometallics  (2004) –; doi:10.1021/om034380j

data_4060272
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034380j
_journal_year                    2004
_chemical_formula_moiety         'C20 H37 Br Ni P2'
_chemical_formula_sum            'C20 H37 Br Ni P2'
_chemical_formula_weight         478.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.33(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.58(2)
_cell_length_b                   15.87(2)
_cell_length_c                   14.26(3)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     2244.1(71)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9802
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30142
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5308
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.3420
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0516P)^2^+2.7603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                3900
_reflns_number_total             5500
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060272