<i>cis</i>-Dichlorobis(1,10-phenanthroline-<i>N</i>^1^,<i>N</i>^10^)cadmium(II)
Wang, H.; Xiong, R.-G.; Chen, H.-Y.; Huang, X.-Y.; You, X.-Z.; Acta Crystallographica Section C 52 (1996) 1658–1661; doi:10.1107/S0108270196002326

data_2005154
_publ_section_title
<i>cis</i>-Dichlorobis(1,10-phenanthroline-<i>N</i>^1^,<i>N</i>^10^)cadmium(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1658
_journal_page_last               1661
_journal_paper_doi               10.1107/S0108270196002326
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cd Cl2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 Cd1 Cl2 N4'
_chemical_formula_sum            'C24 H16 Cd Cl2 N4'
_chemical_formula_weight         543.73
_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_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 99.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.570(2)
_cell_length_b                   15.150(4)
_cell_length_c                   14.602(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.81
_cell_measurement_theta_min      13.98
_cell_volume                     2089.8(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4073
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type
'empirical via \y scans (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_description       columnae
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.53
_refine_diff_density_min         '-1.63 e \%A^-3^ (near Cd)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment
'H-atom coordinates refined; U(H) \\simeq 1.2U~eq~(C)'
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3198
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.32
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3198
_reflns_number_total             3835
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1246.cif
_cod_data_source_block           mu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H16 Cd1 Cl2 N4'
_cod_database_code               2005154