<i>catena</i>-Poly[[di-μ-chlorido-bis{[6-methoxy-2-(4-methylphenyliminiomethyl)phenolato-κ^2^<i>O</i>,<i>O</i>']cadmium(II)}]-di-μ~2~-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
Li, Hua-Qiong; Xian, Hui-Duo; Liu, Jian-Feng; Zhao, Guo-Liang; Acta Crystallographica Section E 64 (2008) m1593–m1594; doi:10.1107/S1600536808038099

data_2220152
_publ_section_title
<i>catena</i>-Poly[[di-\m-chlorido-bis{[6-methoxy-2-(4-methylphenyliminiomethyl)phenolato-\k^2^<i>O</i>,<i>O</i>']cadmium(II)}]-di-\m~2~-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
_journal_coeditor_code           EZ2146
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1593
_journal_page_last               m1594
_journal_paper_doi               10.1107/S1600536808038099
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 Cl2 (N C S)2 (C15 H15 N O2)2]'
_chemical_formula_moiety         'C16 H15 Cd Cl N2 O2 S'
_chemical_formula_sum            'C16 H15 Cd Cl N2 O2 S'
_chemical_formula_weight         447.23
_chemical_name_systematic
;
<i>catena</i>-Poly[[di-\m-chlorido-bis{[6-methoxy-2-(4-
methylphenyliminiomethyl)phenolato-\k^2^<i>O</i>,<i>O</i>']cadmium(II)}]-
di-\m~2~-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.518(2)
_cell_angle_beta                 77.444(2)
_cell_angle_gamma                80.732(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0485(2)
_cell_length_b                   9.7321(2)
_cell_length_c                   10.6676(3)
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.05
_cell_volume                     865.32(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13032
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  .882
_exptl_absorpt_correction_T_min  .82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          .266
_exptl_crystal_size_mid          .107
_exptl_crystal_size_min          .081
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.1806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                3225
_reflns_number_total             3940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2220152
_cod_database_fobs_code          2220152