<i>catena</i>-Poly[[(5-phenyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ-thiocyanido-κ^2^<i>N</i>:<i>S</i>]
Cui, Shuxin; Zuo, Minghui; Zhang, Jingping; Zhao, Yulong; Wang, Hui; Acta Crystallographica Section E 68 (2012) m165–; doi:10.1107/S1600536812000682

data_2233544
_publ_section_title
;
 <i>catena</i>-Poly[[(5-phenyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-thiocyanido-\k^2^<i>N</i>:<i>S</i>]
;
_journal_coeditor_code           KP2379
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m165
_journal_paper_doi               10.1107/S1600536812000682
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N C S) (C16 H12 N2)]'
_chemical_formula_moiety         'C17 H12 Cu N3 S'
_chemical_formula_sum            'C17 H12 Cu N3 S'
_chemical_formula_weight         353.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[(5-phenyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-thiocyanido-\k^2^<i>N</i>:<i>S</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                   7.7978(9)
_cell_length_b                   10.7744(12)
_cell_length_c                   35.325(4)
_cell_measurement_reflns_used    15488
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.31
_cell_volume                     2967.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15488
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0444P)^2^+0.9913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2212
_reflns_number_total             2932
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2379.cif
_cod_data_source_block           I
_cod_original_cell_volume        2967.8(6)
_cod_database_code               2233544
_cod_database_fobs_code          2233544