<i>cis</i>-Dichloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II) hemihydrate
Wei-Hua Li; Fa-Qian Liu; Chang-Ling Pei; Bao-Rong Hou; Acta Crystallographica Section E 63 (2007) m1050–m1051; doi:10.1107/S1600536807010793

data_2212835
_publ_section_title
;<i>cis</i>-Dichloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
 hemihydrate
;
_journal_coeditor_code           CV2204
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1050
_journal_page_last               m1051
_journal_paper_doi               10.1107/S1600536807010793
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd Cl2 (C12 H8 N2)2], 0.5H2 O'
_chemical_formula_moiety         'C24 H16 Cd Cl2 N4, 0.5H2 O'
_chemical_formula_sum            'C24 H17 Cd Cl2 N4 O0.5'
_chemical_formula_weight         552.72
_chemical_name_systematic
;
cis-Dichloridobis(1,10-phenanthroline-\k^2^N,N')cadmium(II) hemihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.671(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.604(2)
_cell_length_b                   17.189(3)
_cell_length_c                   17.640(3)
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.44
_cell_volume                     4455.2(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL-PC (Sheldrick, 1990)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24803
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9093
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+2.5606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                5149
_reflns_number_total             9093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2204.cif
_cod_data_source_block           I
_cod_original_cell_volume        4455.0(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212835
_cod_database_fobs_code          2212835