<i>catena</i>-Poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>-[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ-cyanido-κ^2^<i>N</i>:<i>C</i>]
Zhao, Jun; Dong, Wen-Wen; Li, Dong-Sheng; Ke, Xi-Jun; Acta Crystallographica Section E 64 (2008) m1577–; doi:10.1107/S1600536808037744

data_2220099
_publ_section_title
<i>catena</i>-Poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>-[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-cyanido-\k^2^<i>N</i>:<i>C</i>]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1577
_journal_paper_doi               10.1107/S1600536808037744
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (CN) (NCS) (C12 H8 N2)2 ]'
_chemical_formula_moiety         'C26 H16 Cu2 N6 S'
_chemical_formula_sum            'C26 H16 Cu2 N6 S'
_chemical_formula_weight         571.59
_chemical_name_systematic
;catena-Poly[[(1,10-phenanthroline-\k^2^N,N')copper(I)]-\m-thiocyanato-\k^2^N:S-
[(1,10-phenanthroline-\k^2^N,N')copper(I)]-\m-cyanido-\k^2^N:C]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.044(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.046(7)
_cell_length_b                   13.470(7)
_cell_length_c                   13.538(7)
_cell_measurement_reflns_used    2103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      2.1670
_cell_volume                     2379(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15496
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.8038
_exptl_absorpt_correction_T_min  0.5991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0669P)^2^+0.4979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                3662
_reflns_number_total             4959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2813.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220099
_cod_database_fobs_code          2220099