(2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')diiodidocadmium
Warad, Ismail; Boshaala, Ahmed; Al-Resayes, Saud I.; Al-Deyab, Salem S.; Rzaigui, Mohamed; Acta Crystallographica Section E 67 (2011) m1650–; doi:10.1107/S1600536811044667

data_2232881
_publ_section_title
;
 (2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')diiodidocadmium
;
_journal_coeditor_code           PK2353
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1650
_journal_paper_doi               10.1107/S1600536811044667
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd I2 (C14 H12 N2)]'
_chemical_formula_moiety         'C14 H12 Cd I2 N2'
_chemical_formula_sum            'C14 H12 Cd I2 N2'
_chemical_formula_weight         574.46
_chemical_name_systematic
;
(2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')diiodidocadmium
;
_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                 114.65(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.690(3)
_cell_length_b                   11.580(2)
_cell_length_c                   9.836(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1624.3(11)
_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
'ORTEPIII (Burnett & Johnson, 1996) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            6126
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.720
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0560P)^2^+2.6748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                2306
_reflns_number_total             3986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2353.cif
_cod_data_source_block           I
_cod_original_cell_volume        1624.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232881
_cod_database_fobs_code          2232881