Bis{2-[(2,4-dimethylphenyl)iminomethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}bis(thiocyanato-κ<i>N</i>)cadmium
Malekshahian, Mohammad; Talei Bavil Olyai, Mohamad Reza; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) m218–m219; doi:10.1107/S1600536812002772

data_2233392
_publ_section_title
;
 Bis{2-[(2,4-dimethylphenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}bis(thiocyanato-\k<i>N</i>)cadmium
;
_journal_coeditor_code           BT5786
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m218
_journal_page_last               m219
_journal_paper_doi               10.1107/S1600536812002772
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N C S)2 (C14 H14 N2)2]'
_chemical_formula_moiety         'C30 H28 Cd N6 S2'
_chemical_formula_sum            'C30 H28 Cd N6 S2'
_chemical_formula_weight         649.13
_chemical_name_systematic
;
Bis{2-[(2,4-dimethylphenyl)iminomethyl]pyridine-
\k^2^<i>N</i>,<i>N</i>'}bis(thiocyanato-\k<i>N</i>)cadmium
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.285(2)
_cell_length_b                   15.048(3)
_cell_length_c                   17.576(4)
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.26
_cell_volume                     2984.7(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12952
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.392
_refine_ls_extinction_coef       0.0048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0406P)^2^+0.0706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                2589
_reflns_number_total             4016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5786.cif
_cod_data_source_block           I
_cod_database_code               2233392
_cod_database_fobs_code          2233392