[Chlorobis(<i>p</i>-chlorophenyl)(<i>p</i>-tolyl)tin]-μ-1,2-bis(diphenylphosphoryl)ethane-κ^2^<i>O</i>:<i>O</i>'-[bromobis(<i>p</i>-chlorophenyl)(<i>p</i>-tolyl)tin]
Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m717–m719; doi:10.1107/S1600536804010219

data_2203803
_publ_section_title
'[Chlorobis(<i>p</i>-chlorophenyl)(<i>p</i>-tolyl)tin]-\m-1,2-bis(diphenylphosphoryl)ethane-\k^2^<i>O</i>:<i>O</i>'-[bromobis(<i>p</i>-chlorophenyl)(<i>p</i>-tolyl)tin]'
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m717
_journal_page_last               m719
_journal_paper_doi               10.1107/S1600536804010219
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Sn2 Br Cl (C6 H5)4 (C7 H7)2 (C6 H5 Cl)4 (C2 H4 O2 P2)]'
_chemical_formula_moiety         'C64 H58 Br Cl5 O2 P2 Sn2'
_chemical_formula_sum            'C64 H58 Br Cl5 O2 P2 Sn2'
_chemical_formula_weight         1411.55
_chemical_name_systematic
;
[Bis(p-chlorophenyl)(p-tolyl)chlorotin]-\m-1,2-bis(diphenylphosphoryl)ethane-
\k^2^O:O'-[bis(p-chlorophenyl)(p-tolyl)bromotin]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.324(3)
_cell_length_b                   12.842(3)
_cell_length_c                   19.975(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      10.0
_cell_volume                     3014.4(13)
_computing_cell_refinement
'CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction
'XCAD4 (Harms, 1997) in WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5574
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scan (North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       Block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.054
_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^)+(0.0381P)^2^+3.4106P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                3325
_reflns_number_total             5308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203803
_cod_database_fobs_code          2203803