Bis(5-chlorosalicylato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Wen, Decai; Xie, Jing; Jiang, Xiurong; Acta Crystallographica Section E 64 (2008) m851–m852; doi:10.1107/S1600536808015687

data_2218841
_publ_section_title
Bis(5-chlorosalicylato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
_journal_coeditor_code           WN2261
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m851
_journal_page_last               m852
_journal_paper_doi               10.1107/S1600536808015687
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C7 H4 Cl O3)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C38 H24 Cd Cl2 N4 O6'
_chemical_formula_sum            'C38 H24 Cd Cl2 N4 O6'
_chemical_formula_weight         815.91
_chemical_name_systematic
;
Bis(5-chlorosalicylato-\kO)bis(1,10-phenanthroline-\k^2^N,N')cadmium(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.812(3)
_cell_length_b                   16.495(4)
_cell_length_c                   18.862(5)
_cell_measurement_reflns_used    7696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     3363.9(15)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32955
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.548
_refine_ls_abs_structure_details 'Flack (1983), with 3402 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                5812
_reflns_number_total             7696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2261.cif
_cod_data_source_block           I
_cod_original_cell_volume        3363.9(14)
_cod_database_code               2218841
_cod_database_fobs_code          2218841