Dichloridobis[<i>N</i>-(2-pyridylmethyl)benzamide-κ^2^<i>N</i>,<i>O</i>]cadmium(II)
Shu-Fang Zhang; Xiao-Gang Yang; Zhi Liu; Feng-Ling Xu; Bao-Rong Hou; Acta Crystallographica Section E 63 (2007) m2058–m2058; doi:10.1107/S1600536807031054

data_2214600
_publ_section_title
Dichloridobis[<i>N</i>-(2-pyridylmethyl)benzamide-\k^2^<i>N</i>,<i>O</i>]cadmium(II)
_journal_coeditor_code           CV2267
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2058
_journal_page_last               m2058
_journal_paper_doi               10.1107/S1600536807031054
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd Cl2 (C13 H12 N2 O)2]'
_chemical_formula_moiety         'C26 H24 Cd Cl2 N4 O2'
_chemical_formula_sum            'C26 H24 Cd Cl2 N4 O2'
_chemical_formula_weight         607.80
_chemical_name_systematic
;
Dichloridobis[N-(2-pyridylmethyl)benzamide-\k^2^N,O]cadmium(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.800(2)
_cell_length_b                   8.5536(17)
_cell_length_c                   12.909(3)
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.16
_cell_volume                     1254.9(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11378
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612.0
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.244
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.755
_refine_ls_extinction_coef       0.0144(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.9904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                2620
_reflns_number_total             2876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214600
_cod_database_fobs_code          2214600