(2-Chlorobenzyl)tris(2-pyridinethiolato)tin(IV)
Markus Schürmann; Friedo Huber; Renato Barbieri; Acta Crystallographica Section C 57 (2001) 40–41; doi:10.1107/S0108270100015146

data_2011675
_publ_section_title
;
 (2-Chlorobenzyl)tris(2-pyridinethiolato)tin(IV)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              40
_journal_page_last               41
_journal_paper_doi               10.1107/S0108270100015146
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn (C5 H4 N S)3 (C7 H6 Cl)]'
_chemical_formula_moiety         'C22 H18 Cl N3 S3 Sn'
_chemical_formula_sum            'C22 H18 Cl N3 S3 Sn'
_chemical_formula_weight         574.71
_chemical_melting_point          446
_chemical_name_systematic
;
(2-Chlorobenzyl)tris(pyridine-2-thiolato)-\k^2^N,S;\k^2^N,S;\kS-tin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.26(2)
_cell_angle_beta                 77.18(2)
_cell_angle_gamma                74.82(2)
_cell_formula_units_Z            2
_cell_length_a                   7.725(3)
_cell_length_b                   10.321(3)
_cell_length_c                   15.548(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    170.0(10)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      7.8
_cell_volume                     1158.4(7)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1989)'
_computing_data_reduction        'XDISK in P3 Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_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  .030
_diffrn_reflns_av_sigmaI/netI    .060
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            5674
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .501
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(XEMP in P3 Software; Siemens, 1989)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .05
_refine_diff_density_max         .54
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .936
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .936
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                3216
_reflns_number_total             4098
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' 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_sg_symbol_H-M      P-1
_cod_database_code               2011675
_cod_database_fobs_code          2011675