<i>trans</i>-Bis[ethane-1,2-dithiolato(2‒)-<i>S</i>,<i>S</i>']bis(2-mercaptopyridine-<i>S</i>)tin(IV)
Wu, Li-ming; Chen, Ling; Dai, Jingcao; Lin, Ping; Du, Wen-xin; Wu, Xin-tao; Acta Crystallographica Section C 56 (2000) e382–e382; doi:10.1107/S0108270100011021

data_2011374
_publ_section_title
<i>trans</i>-Bis[ethane-1,2-dithiolato(2--)-<i>S</i>,<i>S</i>']bis(2-mercaptopyridine-<i>S</i>)tin(IV)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e382
_journal_page_last               e382
_journal_paper_doi               10.1107/S0108270100011021
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn (C5 H5 N S)2 C2 H4 S2)2]'
_chemical_formula_sum            'C14 H18 N2 S6 Sn'
_chemical_formula_weight         525.35
_chemical_name_common            trans-[Sn(IV)(C~2~H~4~S~2~)~2~(C~5~H~5~NS)~2~]
_chemical_name_systematic
;
trans-bis(ethane-1,2-dithiolato[2-]-S,S~'~)bis(2-mercapto-pyridine)tin(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                 96.89(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.162(2)
_cell_length_b                   15.101(4)
_cell_length_c                   9.035(4)
_cell_measurement_reflns_used    3872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.64
_cell_volume                     970.1(6)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART (Siemens, 1996)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \w
_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  .0254
_diffrn_reflns_av_sigmaI/netI    .0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4953
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  .890
_exptl_absorpt_correction_T_min  .572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             524
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .08
_refine_diff_density_max         .761
_refine_diff_density_min         -.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.6585P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .084
_reflns_number_gt                1517
_reflns_number_total             1716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_cell_volume        970.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011374
_cod_database_fobs_code          2011374