<i>catena</i>-Poly[di-μ~2~-chloro(1,10-phenanthroline)cadmium(II)]
Chen, Hong-Bin; Zhou, Zhao-Hui; Wan, Hui-Lin; Ng, Seik Weng; Acta Crystallographica Section E 59 (2003) m845–m846; doi:10.1107/S1600536803019214

data_2202366
_publ_section_title
;
 <i>catena</i>-Poly[di-\m~2~-chloro(1,10-phenanthroline)cadmium(II)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m845
_journal_page_last               m846
_journal_paper_doi               10.1107/S1600536803019214
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cd (C12 H8 N2) Cl2]'
_chemical_formula_moiety         '(C12 H8 N2), Cl2, Cd'
_chemical_formula_sum            'C12 H8 Cd Cl2 N2'
_chemical_formula_weight         363.50
_chemical_name_common            'Cadmium dichloride.1,10-phenanthroline'
_chemical_name_systematic
;
 catena-Dichloro(1,10-phenanthroline)cadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.2980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8600(10)
_cell_length_b                   10.5210(7)
_cell_length_c                   7.2325(5)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     1203.26(14)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5052
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.23
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   Multi-scan.
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cylinder
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.23
_refine_diff_density_min         -2.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.30
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0750P)^2^+10.4379P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.157
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                1371
_reflns_number_total             1403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6336.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1203.30(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2202366
_cod_database_fobs_code          2202366