Crystal structure of <i>catena</i>-poly[[(3-<i>tert</i>-butylpyridine-κ<i>N</i>)(4-<i>tert</i>-butylpyridine-κ<i>N</i>)cadmium]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
Werner, Julia; Reinert, Thorben; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 70 (2014) m403–m404; doi:10.1107/S1600536814024647

data_2240217
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[(3-<i>tert</i>-butylpyridine-\k<i>N</i>)(4-<i>tert</i>-butylpyridine-\k<i>N</i>)cadmium]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
;
_journal_coeditor_code           PK2535
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m403
_journal_page_last               m404
_journal_paper_doi               10.1107/S1600536814024647
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (N C S)2 (C9 H13 N)2]'
_chemical_formula_moiety         'C20 H26 Cd N4 S2'
_chemical_formula_sum            'C20 H26 Cd N4 S2'
_chemical_formula_weight         498.97
_chemical_name_systematic
<i>catena</i>-Poly[[(3-<i>tert</i>-butylpyridine-\k<i>N</i>)(4-<i>tert</i>-butylpyridine-\k<i>N</i>)cadmium]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
_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                 115.902(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0917(8)
_cell_length_b                   5.9503(2)
_cell_length_c                   21.0198(9)
_cell_measurement_reflns_used    25365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      1.95
_cell_volume                     2260.51(16)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and <i>DIAMOND</i> (Brandenburg,
2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       '\w scans'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25365
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe & Cie, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0326P)^2^+0.8678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                4159
_reflns_number_total             5407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2535sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2260.51(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240217
_cod_database_fobs_code          2240217