Trichloro[methylenebis(diphenylphosphine oxide-<i>O</i>)]antimony(III)
Ibrahim Abdul Razak; Hoong-Kun Fun; Bohari M. Yamin; Kandasamy Chinnakali; Hasbullah Zakaria; Norismaliza Binti Ismail; Acta Crystallographica Section C 55 (1999) 172–174; doi:10.1107/S0108270198012335

data_2008127
_publ_section_title
;
 Trichloro[methylenebis(diphenylphosphine oxide-<i>O</i>)]antimony(III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              172
_journal_page_last               174
_journal_paper_doi               10.1107/S0108270198012335
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sb Cl3 (C25 H22 O2 P2)]'
_chemical_formula_moiety         2{SbCl~3~[(C~6~H~5~)~2~PO]~2~CH~2~}
_chemical_formula_sum            'C25 H22 Cl3 O2 P2 Sb'
_chemical_formula_weight         644.47
_chemical_name_systematic
;
Trichloro(1,1'-bis(diphenylphosphine oxide)methane-p',p'')antimony(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                89.5430(10)
_cell_angle_beta                 72.8570(10)
_cell_angle_gamma                71.6070(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6849(2)
_cell_length_b                   15.7703(4)
_cell_length_c                   17.7065(4)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      1.36
_cell_volume                     2693.49(11)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17547
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0193P)^2^+3.2576P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.081
_reflns_number_observed          10085
_reflns_number_total             11884
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1263.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0193P)^2^+3.2576P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0193P)^2^+3.2576P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2693.49(10)
_cod_database_code               2008127