(4-Ethyl-4,4'-bipyridinium-κ<i>N</i>^4'^)triiodocadmium(II)
Guo, Hong-Xu; Chen, Jian-Xin; Yang, Liu-Ming; Lin, Zhi-Xing; Acta Crystallographica Section E 62 (2006) m2459–m2460; doi:10.1107/S1600536806035318

data_2210590
_publ_section_title
;
 (4-Ethyl-4,4'-bipyridinium-\k<i>N</i>^4'^)triiodocadmium(II)
;
_journal_coeditor_code           FG3039
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2459
_journal_page_last               m2460
_journal_paper_doi               10.1107/S1600536806035318
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd I3 (C12 H13 N2)]'
_chemical_formula_moiety         'C12 H13 Cd I3 N2'
_chemical_formula_sum            'C12 H13 Cd I3 N2'
_chemical_formula_weight         678.35
_chemical_name_systematic
;
(4-Ethyl-4,4'-bipyridinium-\kN^4'^)triiodocadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.960(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5768(3)
_cell_length_b                   12.9594(3)
_cell_length_c                   18.9013(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1838.05(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8924
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    6.214
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0252P)^2^+20.1922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                2801
_reflns_number_total             4026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210590
_cod_database_fobs_code          2210590