Poly[tetrabutylammonium [chloridohexamethyl-μ~3~-sulfato-distannate(IV)]]
Diop, Tidiane; van der Lee, Arie; Sidibé, Mamadou; Acta Crystallographica Section E 69 (2013) m406–m407; doi:10.1107/S1600536813016723

data_2238283
_publ_section_title
;
 Poly[tetrabutylammonium
 [chloridohexamethyl-\m~3~-sulfato-distannate(IV)]]
;
_journal_coeditor_code           WM2750
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m406
_journal_page_last               m407
_journal_paper_doi               10.1107/S1600536813016723
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C16 H36 N) [Sn2 (C H3)6 Cl (S O4)]'
_chemical_formula_moiety         'C16 H36 N +, C6 H18 Cl O4 S Sn2 -'
_chemical_formula_sum            'C22 H54 Cl N O4 S Sn2'
_chemical_formula_weight         701.60
_chemical_name_systematic
;
Poly[tetrabutylammonium [chloridohexamethyl-\m~3~-sulfato-distannate(IV)]]
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.2051(6)
_cell_length_b                   20.4336(5)
_cell_length_c                   11.4370(2)
_cell_measurement_reflns_used    17152
_cell_measurement_temperature    175
_cell_measurement_theta_max      27.728
_cell_measurement_theta_min      2.032
_cell_volume                     6357.8(2)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2010)
;
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire3, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59083
_diffrn_reflns_theta_full        25.602
_diffrn_reflns_theta_max         29.428
_diffrn_reflns_theta_min         1.497
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.44
_refine_diff_density_min         -2.06
_refine_ls_abs_structure_details 'Flack (1983), 3709 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0688
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0012200
_refine_ls_shift/su_mean         0.0000427
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 13.1 -3.14 6.69 3.90 -2.02
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0586
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                7179
_reflns_number_total             8068
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            wm2750.cif
_cod_data_source_block           I
_cod_original_cell_volume        6357.8(3)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2 '
_cod_database_code               2238283
_cod_database_fobs_code          2238283