Dichlorobis(triphenylphosphine oxide)tin(II)
Selvaraju, R.; Panchanatheswaran, K.; Parthasarathi, V.; Acta Crystallographica Section C 54 (1998) 905–906; doi:10.1107/S0108270198000328

data_2007491
_publ_section_title
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 Dichlorobis(triphenylphosphine oxide)tin(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              905
_journal_page_last               906
_journal_paper_doi               10.1107/S0108270198000328
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Sn Cl2 (C18 H15 O1 P1)2]'
_chemical_formula_moiety         'C36 H30 Cl2 O2 P2 Sn1'
_chemical_formula_structural     '[(C~6~H~5~)~3~PO]~2~SnCl~2~'
_chemical_formula_sum            'C36 H30 Cl2 O2 P2 Sn'
_chemical_formula_weight         746.13
_chemical_melting_point          123
_chemical_name_common            BistriphenylphosphineoxidetinIIchloride
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.354(5)
_cell_length_b                   13.594(4)
_cell_length_c                   17.501(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     3414.1(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       '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     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6020
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.218
_refine_ls_goodness_of_fit_obs   1.317
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_restrained_S_obs      1.317
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0120P)^2^+4.1072P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.077
_refine_ls_wR_factor_obs         .072
_reflns_number_observed          4410
_reflns_number_total             5765
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vj1080.cif
_cod_data_source_block           vj1080
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0120P)^2^+4.1072P] 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^)+(0.0120P)^2^+4.1072P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3414.2(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007491