<i>catena</i>-Poly[[<i>trans</i>-bis(cyclohexane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>)cadmium]-μ-iodido-(diiodidocadmium)-μ-iodido]
Cui, Sheng-Feng; Wen, Qin-Mei; Zhou, Cheng-He; Acta Crystallographica Section E 68 (2012) m889–; doi:10.1107/S1600536812024828

data_2235539
_publ_section_title
;
 <i>catena</i>-Poly[[<i>trans</i>-bis(cyclohexane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>)cadmium]-\m-iodido-(diiodidocadmium)-\m-iodido]
;
_journal_coeditor_code           LH5467
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m889
_journal_paper_doi               10.1107/S1600536812024828
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 I4 (C6 H14 N2)2]'
_chemical_formula_moiety         'C12 H28 Cd2 I4 N4'
_chemical_formula_sum            'C12 H28 Cd2 I4 N4'
_chemical_formula_weight         960.78
_chemical_name_systematic
;
<i>catena</i>-Poly[[<i>trans</i>-bis(cyclohexane-1,2-diamine-
\k^2^<i>N</i>,<i>N</i>)cadmium]-\m-iodido-(diiodidocadmium)-\m-iodido]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6627(5)
_cell_length_b                   12.1821(7)
_cell_length_c                   10.9665(6)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     1216.21(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9784
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    6.827
_exptl_absorpt_correction_T_max  0.2186
_exptl_absorpt_correction_T_min  0.1985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.619
_refine_ls_abs_structure_details 'Flack (1983), 1626 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.0054(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                3967
_reflns_number_total             4039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5467.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2235539
_cod_database_fobs_code          2235539