<i>catena</i>-Poly[[[2-({6-[(pyrimidin-2-ylsulfanyl-κ<i>S</i>)methyl]pyridin-2-yl-κ<i>N</i>}methylsulfanyl)pyrimidine]copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Peng, Rong; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m429–; doi:10.1107/S160053681201063X

data_2234497
_publ_section_title
;
 <i>catena</i>-Poly[[[2-({6-[(pyrimidin-2-ylsulfanyl-\k<i>S</i>)methyl]pyridin-2-yl-\k<i>N</i>}methylsulfanyl)pyrimidine]copper(I)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
;
_journal_coeditor_code           ZS2186
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m429
_journal_paper_doi               10.1107/S160053681201063X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N C S) (C15 H13 N5 S2)]'
_chemical_formula_moiety         'C16 H13 Cu N6 S3'
_chemical_formula_sum            'C16 H13 Cu N6 S3'
_chemical_formula_weight         449.04
_chemical_name_systematic
;
<i>catena</i>-Poly[[[2-({6-[(pyrimidin-2-ylsulfanyl-\k<i>S</i>)methyl]pyridin-2-
yl-\k<i>N</i>}methylsulfanyl)pyrimidine]copper(I)]-\m-thiocyanato-
\k^2^<i>N</i>:<i>S</i>]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1706(8)
_cell_length_b                   8.6735(6)
_cell_length_c                   19.0956(14)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.59
_cell_volume                     1816.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10799
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0592P)^2^+0.7767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                3022
_reflns_number_total             4077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2186.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234497
_cod_database_fobs_code          2234497