Crystal structures of isotypic poly[bis(benzimidazolium) [tetra-μ-iodido-stannate(II)]] and poly[bis(5,6-difluorobenzimidazolium) [tetra-μ-iodido-stannate(II)]]
Zimmermann, Iwan; Keene, Tony D.; Hauser, Jürg; Decurtins, Silvio; Liu, Shi-Xia; Acta Crystallographica Section E 70 (2014) 178–182; doi:10.1107/S1600536814019151

data_2239972
_publ_section_title
;
 Crystal structures of isotypic poly[bis(benzimidazolium)
 [tetra-\m-iodido-stannate(II)]] and poly[bis(5,6-difluorobenzimidazolium)
 [tetra-\m-iodido-stannate(II)]]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              178
_journal_page_last               182
_journal_paper_doi               10.1107/S1600536814019151
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C7 H5 F2 N2)2 [Sn I4]'
_chemical_formula_moiety         '2(C7 H5 F2 N2 +), I4 Sn 2-'
_chemical_formula_sum            'C14 H10 F4 I4 N4 Sn'
_chemical_formula_weight         936.55
_chemical_name_systematic
;
Poly[bis(5,6-difluorobenzimidazolium) [tetra-\m-iodido-stannate(II)]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 109.3241(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3825(6)
_cell_length_b                   6.18011(12)
_cell_length_c                   12.38507(13)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      65.437
_cell_measurement_theta_min      5.502
_cell_volume                     2266.72(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and <i>VESTA</i> (Momma & Izumi,
2011)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type
;
Bruker APEXII CCD
;
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29697
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         33.085
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    6.614
_exptl_absorpt_correction_T_max  0.522184
_exptl_absorpt_correction_T_min  0.321509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0948P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                5179
_reflns_number_total             5792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5043sup1.cif
_cod_data_source_block           2
_cod_database_code               2239972
_cod_database_fobs_code          2239972
_shelx_hkl_checksum              85635
_shelx_res_checksum              35292
_shelxl_version_number           201.4