<i>catena</i>-Poly[[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ-cyanido-κ^2^<i>C</i>:<i>N</i>-[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ-thiocyanato-κ^2^<i>S</i>:<i>N</i>]
Zhao, Jun; Dong, Wen-Wen; Li, Dong-Sheng; He, Qiu-Fen; Acta Crystallographica Section E 64 (2008) m1576–; doi:10.1107/S1600536808037756

data_2220247
_publ_section_title
<i>catena</i>-Poly[[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-cyanido-\k^2^<i>C</i>:<i>N</i>-[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-thiocyanato-\k^2^<i>S</i>:<i>N</i>]
_journal_coeditor_code           HY2162
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1576
_journal_paper_doi               10.1107/S1600536808037756
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (CN) (SCN) (C10 H8 N2)2]'
_chemical_formula_moiety         'C22 H16 Cu2 N6 S'
_chemical_formula_sum            'C22 H16 Cu2 N6 S'
_chemical_formula_weight         523.55
_chemical_name_systematic
;
<i>catena</i>-Poly[[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-
cyanido-\k^2^<i>C</i>:<i>N</i>-[(2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-thiocyanato-\k^2^<i>S</i>:<i>N</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                 111.532(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.977(12)
_cell_length_b                   9.356(7)
_cell_length_c                   17.065(14)
_cell_measurement_reflns_used    1688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4487
_cell_measurement_theta_min      2.5255
_cell_volume                     2224(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16410
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0502P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                3039
_reflns_number_total             5033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220247
_cod_database_fobs_code          2220247