Organotin Chalcogenide Salts: Synthesis, Characterization, and Extended Crystal Structures
Zohreh Hassanzadeh Fard; Małgorzata Hołyńska; Stefanie Dehnen; Inorganic Chemistry 49 (2010) 5748–5752; doi:10.1021/ic100700f

data_4315837
_publ_section_title
;
 Organotin Chalcogenide Salts: Synthesis, Characterization, and Extended
 Crystal Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5748
_journal_page_last               5752
_journal_paper_doi               10.1021/ic100700f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C10.65 H27.40 Na2 O12.04 S4 Sn3'
_chemical_formula_sum            'C10.65 H27.4 Na2 O12.04 S4 Sn3'
_chemical_formula_weight         878.52
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.845(4)
_cell_length_b                   20.121(6)
_cell_length_c                   15.805(4)
_cell_measurement_reflns_used    33800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.59
_cell_measurement_theta_min      3.04
_cell_volume                     5715(3)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3389
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.02
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+5.8865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                4590
_reflns_number_total             5541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100700f_si_002.cif
_cod_data_source_block           zh97ab
_cod_original_formula_sum        'C10.65 H27.40 Na2 O12.04 S4 Sn3'
_cod_database_code               4315837