Dichlorido[1-(1,10-phenanthrolin-2-yl)-2-pyridone]cadmium(II)
Li, Jin-Min; Acta Crystallographica Section E 64 (2008) m992–; doi:10.1107/S1600536808019740

data_2218963
_publ_section_title
;
 Dichlorido[1-(1,10-phenanthrolin-2-yl)-2-pyridone]cadmium(II)
;
_journal_coeditor_code           CV2426
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m992
_journal_paper_doi               10.1107/S1600536808019740
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd Cl2 (C17 H11 N3 O)]'
_chemical_formula_moiety         'C17 H11 Cd Cl2 N3 O'
_chemical_formula_sum            'C17 H11 Cd Cl2 N3 O'
_chemical_formula_weight         456.59
_chemical_name_systematic
;
Dichlorido[1-(1,10-phenanthrolin-2-yl)-2-pyridone]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                 97.728(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5623(13)
_cell_length_b                   14.105(3)
_cell_length_c                   15.155(3)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.782
_cell_measurement_theta_min      2.7125
_cell_volume                     1601.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9188
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2229
_reflns_number_total             3476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2426.cif
_cod_data_source_block           I
_cod_original_cell_volume        1601.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218963
_cod_database_fobs_code          2218963