Dibenzylbis(naphthalene-2-thiolato-κ<i>S</i>)tin(IV)
Tahir, M. Nawaz; Muhammad Danish; Saqib Ali; Ülkü, Dinçer; Muhammad Mazhar; Acta Crystallographica Section E 63 (2007) m1799–m1799; doi:10.1107/S1600536807025378

data_2214065
_publ_section_title
;
 Dibenzylbis(naphthalene-2-thiolato-\k<i>S</i>)tin(IV)
;
_journal_coeditor_code           BQ2013
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1799
_journal_page_last               m1799
_journal_paper_doi               10.1107/S1600536807025378
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn (C7 H7)2 (C10 H7 S)2]'
_chemical_formula_moiety         'C34 H28 S2 Sn'
_chemical_formula_sum            'C34 H28 S2 Sn'
_chemical_formula_weight         619.44
_chemical_name_systematic
;
Dibenzylbis(naphthalene-2-thiolato-\kS)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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.033(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.732(2)
_cell_length_b                   27.497(3)
_cell_length_c                   9.789(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      9.92
_cell_volume                     2881.6(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5873
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        -4.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.05
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.349
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3312
_reflns_number_total             5435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214065
_cod_database_fobs_code          2214065