Diiodidobis{4-[2-(2-methylphenyl)ethenyl]pyridine-κ<i>N</i>}cadmium
Liu, Dong; Acta Crystallographica Section E 67 (2011) m1407–; doi:10.1107/S1600536811037573

data_2231808
_publ_section_title
;
 Diiodidobis{4-[2-(2-methylphenyl)ethenyl]pyridine-\k<i>N</i>}cadmium
;
_journal_coeditor_code           BQ2302
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1407
_journal_paper_doi               10.1107/S1600536811037573
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd I2 (C14 H13 N)2]'
_chemical_formula_moiety         'C28 H26 Cd I2 N2'
_chemical_formula_sum            'C28 H26 Cd I2 N2'
_chemical_formula_weight         756.72
_chemical_name_systematic
;
Diiodidobis{4-[2-(2-methylphenyl)ethenyl]pyridine-\k<i>N</i>}cadmium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.739(5)
_cell_length_b                   7.3613(15)
_cell_length_c                   16.072(3)
_cell_measurement_reflns_used    6049
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.0463
_cell_volume                     2721.0(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku MercuryCCD 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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11814
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.4522
_exptl_absorpt_correction_T_min  0.3540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                2204
_reflns_number_total             3106
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2302.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231808
_cod_database_fobs_code          2231808