Dichlorodiethylbis(pyridine-<i>N</i>)tin(IV)
Casas, José S.; García-Martínez, Emilia; Sánchez-González, Angeles; Sordo, José; Villar, Roberto; Acta Crystallographica Section C 56 (2000) 299–300; doi:10.1107/S0108270199015371

data_2010733
_publ_section_title
;
 Dichlorodiethylbis(pyridine-<i>N</i>)tin(IV)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              299
_journal_page_last               300
_journal_paper_doi               10.1107/S0108270199015371
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn Cl2 (C2 H5 )2 (C5 H5 N) 2]'
_chemical_formula_moiety         'C14 H20 Cl2 N2 Sn'
_chemical_formula_sum            'C14 H20 Cl2 N2 Sn'
_chemical_formula_weight         405.91
_chemical_name_systematic
;
 dichlorodiethylbis(pyridine)tin(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.7640(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9828(3)
_cell_length_b                   9.6029(2)
_cell_length_c                   14.0432(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1725.78(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELX97  (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .469
_diffrn_measured_fraction_theta_max .469
_diffrn_measurement_device_type  'Siemens CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0314
_diffrn_reflns_av_sigmaI/netI    .0398
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5824
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 'after each set of frames'
_diffrn_standards_number         '50 first frames'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  .766
_exptl_absorpt_correction_T_min  .550
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
  (SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .602
_refine_diff_density_min         -.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .0607
_refine_ls_R_factor_gt           .0316
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0766
_reflns_number_gt                1459
_reflns_number_total             2128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1442.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0354P)^2^] 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^)+(0.0354P)^2^]
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      'C 2/c'
_cod_database_code               2010733
_cod_database_fobs_code          2010733