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_4315839
_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         '(C6 H24 Na2 O12 S3 Sn2), (H2O)'
_chemical_formula_sum            'C6 H26 Na2 O13 S3 Sn2'
_chemical_formula_weight         685.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.45(3)
_cell_angle_beta                 94.05(3)
_cell_angle_gamma                98.75(3)
_cell_formula_units_Z            12
_cell_length_a                   10.894(3)
_cell_length_b                   18.901(4)
_cell_length_c                   34.253(7)
_cell_measurement_reflns_used    38962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.73
_cell_measurement_theta_min      2.79
_cell_volume                     6768(3)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  IPDSII
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            52808
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.84
_refine_diff_density_min         -0.93
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1405
_refine_ls_number_reflns         23533
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                14013
_reflns_number_total             23533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100700f_si_004.cif
_cod_data_source_block           zh7ab
_cod_database_code               4315839