Dichlorobis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Chuan-Bi Li; Wei Fang; En-Jie Dong; Bo Liu; Yan-Wei Li; Acta Crystallographica Section E 62 (2006) m3247–m3248; doi:10.1107/S1600536806045582

data_2211533
_publ_section_title
Dichlorobis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
_journal_coeditor_code           NG2133
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3247
_journal_page_last               m3248
_journal_paper_doi               10.1107/S1600536806045582
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd Cl2 (C28 H16 N8)]'
_chemical_formula_moiety         'C28 H16 Cd Cl2 N8'
_chemical_formula_sum            'C28 H16 Cd Cl2 N8'
_chemical_formula_weight         647.80
_chemical_name_systematic
;
Dichlorobis(pyrazino[2,3-f][1,10]phenanthroline-\k^2^N,N']cadmium(II)
;
_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                 95.267(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4987(11)
_cell_length_b                   12.5070(17)
_cell_length_c                   22.768(3)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.91
_cell_volume                     2409.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD 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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6690
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0250
_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^)+(0.031P)^2^+2.0151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                2170
_reflns_number_total             2382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2133.cif
_cod_data_source_block           I
_cod_original_cell_volume        2409.8(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211533
_cod_database_fobs_code          2211533