Aqua[4-(4-chlorophenyl)-2-phenylthiazole-5-acetato-<i>O</i>]trimethyltin(IV)
Parvez, Masood; Ali, Saqib; Mazhar, Muhammad; Bhatti, M. Hussain; Khokhar, M. Nawaz; Acta Crystallographica Section C 55 (1999) 1280–1282; doi:10.1107/S0108270199005120

data_2008777
_publ_section_title
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 Aqua[4-(4-chlorophenyl)-2-phenylthiazole-5-acetato-<i>O</i>]trimethyltin(IV)
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1280
_journal_page_last               1282
_journal_paper_doi               10.1107/S0108270199005120
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C H3)3 (C17 H11 Cl N O2 S) (H2 O)]'
_chemical_formula_moiety         'C20 H22 Cl N O3 S Sn'
_chemical_formula_sum            'C20 H22 Cl N O3 S Sn'
_chemical_formula_weight         510.59
_chemical_name_common
;
Aquotrimethyltin(4-(4-chlorophenyl)-2-phenyl-5-thiazoleacetate)
;
_chemical_name_systematic
;
Aqua[4-(4-chlorophenyl)-2-phenylthiazole-5-acetate-O]trimethyltin(IV)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.888(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6008(11)
_cell_length_b                   11.349(3)
_cell_length_c                   15.634(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2227.6(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293.0(10)
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3899
_diffrn_reflns_theta_max         68.0
_diffrn_reflns_theta_min         5.25
_diffrn_standards_decay_%        5.03
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.26
_exptl_absorpt_correction_T_max  0.132
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   'empirical (North et al., 1968)'
_exptl_absorpt_process_details   '\y scan (3 reflections)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.043
_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^)+(0.056P)^2^+5.85P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                3160
_reflns_number_total             3811
_reflns_threshold_expression     'I>2\s(I) '
_cod_data_source_file            fg1550.cif
_cod_data_source_block           Saqib2
_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^)+(0.056P)^2^+5.85P] 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^)+(0.056P)^2^+5.85P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008777