bis(2-Hydroxy-2,2-diphenylacetato)-triphenyl-bismuth
Hursthouse, Michael B.; Gelbrich, Thomas; Costello, J. F.; Coles, Simon J.; Barucki, H.; Crystal Structure Report Archive  (1999) 95–; doi:

data_1519224
_publ_section_title
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 bis(2-Hydroxy-2,2-diphenylacetato)-triphenyl-bismuth
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              95
_journal_year                    1999
_chemical_formula_sum            'C46 H37 Bi O6'
_chemical_formula_weight         894.74
_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                 103.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.102(2)
_cell_length_b                   20.609(4)
_cell_length_c                   18.706(4)
_cell_measurement_reflns_used    114607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.98
_cell_volume                     3785.4(14)
_computing_cell_refinement
'DENZO (Otwinowski & Minor) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor) & COLLECT (Hooft, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114607
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.001
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                7696
_reflns_number_total             8684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-95.cif
_cod_data_source_block           99src156
_cod_depositor_comments
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Citation :
Hursthouse, Michael B. and Gelbrich, Thomas and Costello, J. F. and 
Coles, Simon J. and Barucki, H. (1999) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/95)

More at:
http://ecrystals.chem.soton.ac.uk/95/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        3785.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519224