Tetrabutylammonium butyltetrachloridostannate(IV)
Diop, Tidiane; van der Lee, Arie; Diop, Libasse; Acta Crystallographica Section E 69 (2013) m562–m563; doi:10.1107/S1600536813026172

data_2238682
_publ_section_title
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 Tetrabutylammonium butyltetrachloridostannate(IV)
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_journal_coeditor_code           WM2766
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m562
_journal_page_last               m563
_journal_paper_doi               10.1107/S1600536813026172
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C16 H36 N) [Sn (C4 H9) Cl4]'
_chemical_formula_moiety         'C16 H36 N +, C4 H9 Cl4 Sn -'
_chemical_formula_sum            'C20 H45 Cl4 N Sn'
_chemical_formula_weight         560.08
_chemical_name_systematic
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Tetrabutylammonium butyltetrachloridostannate(IV)
;
_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   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                114.236(5)
_cell_angle_beta                 101.680(4)
_cell_angle_gamma                104.123(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6933(5)
_cell_length_b                   11.7463(5)
_cell_length_c                   12.2301(6)
_cell_measurement_reflns_used    5275
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.1610
_cell_measurement_theta_min      1.9600
_cell_volume                     1395.80(14)
_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
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>VESTA</i> (Momma &
Izumi, 2011)
;
_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 1.000
_diffrn_measured_fraction_theta_max 0.876
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18571
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.212
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580.000
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9686
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0008525
_refine_ls_shift/su_mean         0.0000162
_refine_ls_structure_factor_coef Fsqd
_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:
 0.178E+04 0.238E+04 0.133E+04 350. 47.8
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0879
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                5438
_reflns_number_total             6635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2766.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
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_cod_database_code               2238682