Dichlorido{2,2'-[oxydi(methylene)]dipyridine-κ^3^<i>N</i>,<i>N</i>,<i>N</i>'}cadmium(II)
Li, Jin Min; Acta Crystallographica Section E 63 (2007) m2241–m2241; doi:10.1107/S1600536807036574

data_2214611
_publ_section_title
Dichlorido{2,2'-[oxydi(methylene)]dipyridine-\k^3^<i>N</i>,<i>N</i>,<i>N</i>'}cadmium(II)
_journal_coeditor_code           CV2283
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2241
_journal_page_last               m2241
_journal_paper_doi               10.1107/S1600536807036574
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd Cl2 (C12 H12 N2 O)]'
_chemical_formula_moiety         'C12 H12 Cd Cl2 N2 O'
_chemical_formula_sum            'C12 H12 Cd Cl2 N2 O'
_chemical_formula_weight         383.54
_chemical_name_systematic
;
Dichlorido{2,2'-[oxydi(methylene)]dipyridine-\k^3^N,N,N'}cadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1397(15)
_cell_length_b                   12.597(2)
_cell_length_c                   13.823(3)
_cell_measurement_reflns_used    5221
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.1925
_cell_measurement_theta_min      2.1875
_cell_volume                     1417.4(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6908
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.6371
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.501
_refine_ls_extinction_coef       0.0071(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0438P)^2^+0.0413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                2259
_reflns_number_total             2504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2283.cif
_cod_data_source_block           I
_cod_original_cell_volume        1417.3(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214611
_cod_database_fobs_code          2214611