Structure of dibenzylchlorotin(IV) thiooxinate
Kellö, E.; Vrábel, V.; Lyčka, A.; Sivý, J.; Acta Crystallographica Section C 49 (1993) 1943–1945; doi:10.1107/S0108270193003154

data_2001221
_publ_section_title
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 Structure of dibenzylchlorotin(IV) thiooxinate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1943
_journal_page_last               1945
_journal_paper_doi               10.1107/S0108270193003154
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C23 H20 Cl N S Sn'
_chemical_formula_weight         496.621
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 99.38(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.192(6)
_cell_length_b                   10.695(9)
_cell_length_c                   19.501(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      9
_cell_measurement_theta_min      5
_cell_volume                     2097(2)
_diffrn_measurement_device       XP2~1~
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4990
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_meas      1.55(2)
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.285
_refine_ls_goodness_of_fit_obs   0.925
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1368
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)+0.02|F~o~|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1368
_reflns_number_total             4848
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            ka1027.cif
_cod_data_source_block           ka1027_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~)+0.02|F~o~|^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F~o~)+0.02|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2097.2
_cod_original_formula_sum        'C23 H20 Cl1 N1 S1 Sn1'
_cod_database_code               2001221