Dibromido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium
Warad, Ismail; Boshaala, Ahmed; Al-Resayes, Saud I.; Al-Deyab, Salem S.; Rzaigui, Mohamed; Acta Crystallographica Section E 67 (2011) m1846–m1847; doi:10.1107/S1600536811050069

data_2232741
_publ_section_title
;
 Dibromido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium
;
_journal_coeditor_code           HB6522
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1846
_journal_page_last               m1847
_journal_paper_doi               10.1107/S1600536811050069
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C14 H12 N2)]'
_chemical_formula_moiety         'C14 H12 Br2 Cd N2'
_chemical_formula_sum            'C14 H12 Br2 Cd N2'
_chemical_formula_weight         480.48
_chemical_name_systematic
;
Dibromido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium
;
_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                 97.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.889(4)
_cell_length_b                   10.519(3)
_cell_length_c                   18.712(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1538.8(9)
_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    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega scans'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            9813
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.932
_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     174
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0769P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                2986
_reflns_number_total             7516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6522.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232741
_cod_database_fobs_code          2232741