(4,4'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(dimethylformamide-κ<i>O</i>)diiodidocadmium
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Khazali, Fereydoon; Borsalani, Ali; Acta Crystallographica Section E 68 (2012) m1495–; doi:10.1107/S1600536812046648

data_2237081
_publ_section_title
;
 (4,4'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dimethylformamide-\k<i>O</i>)diiodidocadmium
;
_journal_coeditor_code           XU5650
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1495
_journal_paper_doi               10.1107/S1600536812046648
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd I2 (C12 H12 N2) (C3 H7 N O)]'
_chemical_formula_moiety         'C15 H19 Cd I2 N3 O'
_chemical_formula_sum            'C15 H19 Cd I2 N3 O'
_chemical_formula_weight         623.54
_chemical_name_systematic
;
(4,4'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dimethylformamide-
\k<i>O</i>)diiodidocadmium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.347(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6103(6)
_cell_length_b                   15.1325(8)
_cell_length_c                   15.4263(10)
_cell_measurement_reflns_used    12059
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.39
_cell_volume                     1988.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12059
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  0.2225
_exptl_absorpt_correction_T_min  0.1875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.849
_refine_diff_density_min         -1.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2859
_reflns_number_total             3907
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5650.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237081
_cod_database_fobs_code          2237081