Synthesis and structural studies of a new complex of <i>catena</i>-poly[<i>p</i>-anisidinium [[diiodidobismuthate(III)]-di-μ-iodido] dihydrate]
Touati, Mohamed El Mehdi; Elleuch, S.; Boughzala, Habib; Acta Crystallographica Section E 71 (2015) 1352–1355; doi:10.1107/S2056989015019489

data_2241243
_publ_section_title
;
 Synthesis and structural studies of a new complex of
 <i>catena</i>-poly[<i>p</i>-anisidinium
 [[diiodidobismuthate(III)]-di-\m-iodido] dihydrate]
;
_journal_coeditor_code           VN2100
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1352
_journal_page_last               1355
_journal_paper_doi               10.1107/S2056989015019489
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C7 H10 N O) [Bi I4], 2H2 O'
_chemical_formula_moiety         'C7 H10 N O +, Bi I4 -, 2(H2 O)'
_chemical_formula_sum            'C7 H14 Bi I4 N O3'
_chemical_formula_weight         876.77
_chemical_name_common
;
<i>catena</i>-Poly[<i>p</i>-4-methoxyanilinium
[[diiodidobismuthate(III)]-di-\m-iodido] dihydrate]
;
_chemical_name_systematic
;
<i>catena</i>-Poly[<i>p</i>-anisidinium
[[diiodidobismuthate(III)]-di-\m-iodido]] dihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 94.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.779(2)
_cell_length_b                   12.747(2)
_cell_length_c                   18.252(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1803.0(6)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_publication_material
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publCIF (Westrip, 2010)
;
_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'omega/2theta scans'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5050
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         2.240
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.622
_exptl_absorpt_correction_T_max  0.0360
_exptl_absorpt_correction_T_min  0.0139
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.678
_refine_diff_density_min         -2.011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0563
_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^)+(0.0317P)^2^+8.0053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3064
_reflns_number_total             3923
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              11737
_shelx_res_checksum              86106
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241243