Poly[μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>-copper(I)]
Wriedt, Mario; Sellmer, Sina; Näther, Christian; Acta Crystallographica Section E 64 (2008) m1424–m1425; doi:10.1107/S1600536808033175

data_2219795
_publ_section_title
Poly[\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>-copper(I)]
_journal_coeditor_code           BT2809
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1424
_journal_page_last               m1425
_journal_paper_doi               10.1107/S1600536808033175
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (N C S) (C10 H8 N2)]'
_chemical_formula_moiety         'C11 H8 Cu N3 S'
_chemical_formula_sum            'C11 H8 Cu N3 S'
_chemical_formula_weight         277.80
_chemical_name_systematic
;
Poly[\m-4,4'-bipyridine-\k^2^N:N'-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>-
copper(I)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   11.4340(4)
_cell_length_b                   12.2530(5)
_cell_length_c                   15.3806(6)
_cell_measurement_reflns_used    23129
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      1.66
_cell_volume                     2154.83(14)
_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)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23916
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2
_diffrn_standards_number         23129
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.434
_refine_ls_extinction_coef       0.0015(3)
_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   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0317P)^2^+1.4342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2567
_reflns_number_total             2915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2809.cif
_cod_data_source_block           I
_cod_database_code               2219795
_cod_database_fobs_code          2219795