Bis(pyrrolidinium) hexachloridostannate: a redetermination
Gotoh, Kazuma; Ishida, Hiroyuki; IUCrData 3 (2018) x181397–; doi:10.1107/S2414314618013974

data_1550081
_publ_section_title
;
 Bis(pyrrolidinium) hexachloridostannate: a redetermination
;
_journal_coeditor_code           SU5454
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181397
_journal_paper_doi               10.1107/S2414314618013974
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '(C4 H10 N)2 [Sn Cl6]'
_chemical_formula_moiety         '2(C4 H10 N), Cl6 Sn'
_chemical_formula_sum            'C8 H20 Cl6 N2 Sn'
_chemical_formula_weight         475.67
_chemical_name_systematic
;
Bis(pyrrolidinium) hexachloridostannate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.205(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.3784(11)
_cell_length_b                   7.3134(3)
_cell_length_c                   7.1566(4)
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    180.0(10)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      3.05
_cell_volume                     857.04(8)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2018) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPIDII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5281
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_min         3.051
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             468.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.539
_refine_diff_density_min         -1.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.3195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                1308
_reflns_number_total             1343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5454sup1.cif
_cod_data_source_block           I
_cod_database_code               1550081
_cod_database_fobs_code          1550081
_shelx_hkl_checksum              85703
_shelx_res_checksum              92087