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_4315840
_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         (C6H8Na2O4Sn2Te3),7(CH3OH)
_chemical_formula_sum            'C13 H36 Na2 O11 Sn2 Te3'
_chemical_formula_weight         1034.58
_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                76.13(3)
_cell_angle_beta                 88.96(3)
_cell_angle_gamma                73.80(3)
_cell_formula_units_Z            2
_cell_length_a                   11.709(3)
_cell_length_b                   11.796(3)
_cell_length_c                   12.190(3)
_cell_measurement_reflns_used    12470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.54
_cell_measurement_theta_min      3.45
_cell_volume                     1567.5(8)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.1080
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20507
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    4.40
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.20
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0002P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                4009
_reflns_number_total             6080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100700f_si_005.cif
_cod_data_source_block           zh132abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1567.5(7)
_cod_database_code               4315840