Dichlorobis(3,5-dimethylpyrazole-<i>N</i>^2^)methylphenyltin(IV)
Casas, José S.; García-Martínez, Emilia; García-Tasende, Soledad; Sánchez, Agustín; Sordo, José; Vázquez-López, Ezequiel M.; Vidarte, María José; Acta Crystallographica Section C 56 (2000) 932–933; doi:10.1107/S0108270100007058

data_2011212
_publ_section_title
;
 Dichlorobis(3,5-dimethylpyrazole-<i>N</i>^2^)methylphenyltin(IV)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              932
_journal_page_last               933
_journal_paper_doi               10.1107/S0108270100007058
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[SnCl2 (CH3 )(C6 H5 )(C5 H8 N2 )2 ]'
_chemical_formula_moiety         'C17 H24 Cl2 N4 Sn'
_chemical_formula_sum            'C17 H24 Cl2 N4 Sn'
_chemical_formula_weight         473.99
_chemical_melting_point          457
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_beta                 95.982(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.590(2)
_cell_length_b                   10.889(2)
_cell_length_c                   11.8700(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.40
_cell_measurement_theta_min      17.62
_cell_volume                     2004.1(5)
_computing_cell_refinement       'CAD4-Express Software'
_computing_data_collection       'CAD4-Express Software (Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'ZORTEP (Zolsnai & Huttner, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .473
_diffrn_measured_fraction_theta_max .473
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_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  .0164
_diffrn_reflns_av_sigmaI/netI    .0436
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2131
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  .8010
_exptl_absorpt_correction_T_min  .6983
_exptl_absorpt_correction_type   '\y-scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         .38
_refine_diff_density_min         -.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          .0516
_refine_ls_R_factor_gt           .0273
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.9268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0626
_reflns_number_gt                1617
_reflns_number_total             2028
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gg1001.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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.9268P] 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^)+(0.0211P)^2^+1.9268P] 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               2011212
_cod_database_fobs_code          2011212