Dibromidobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Sun, Yu-Hui; Luo, Shu-Fen; Zhang, Xiu-Zhi; Du, Zi-Yi; Acta Crystallographica Section E 65 (2009) m708–; doi:10.1107/S1600536809020352

data_2222454
_publ_section_title
;
 Dibromidobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
;
_journal_coeditor_code           SJ2628
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m708
_journal_paper_doi               10.1107/S1600536809020352
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd Br2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 Br2 Cd N4'
_chemical_formula_sum            'C24 H16 Br2 Cd N4'
_chemical_formula_weight         632.63
_chemical_name_systematic
;
Dibromidobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.927(2)
_cell_angle_beta                 81.3030(10)
_cell_angle_gamma                70.6330(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3996(2)
_cell_length_b                   10.1421(3)
_cell_length_c                   12.8441(3)
_cell_measurement_reflns_used    15420
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.62
_cell_volume                     1128.58(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15420
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.527
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0576P)^2^+1.3724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4515
_reflns_number_total             5656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2628.cif
_cod_data_source_block           I
_cod_database_code               2222454
_cod_database_fobs_code          2222454