A coordination polymer based on twofold interpenetrating three-dimensional four-connected nets of 42638 topology, [CuSCN(bpa)] [bpa = 1,2-bis(4-pyridyl)ethane]†
Wang, Quan-Ming; Guo, Guo-Cong; Mak, Thomas C. W.; Chemical Communications  (1999) 1849–; doi:10.1039/a905085j

data_7110636
_publ_section_title
;
 A coordination polymer based on twofold interpenetrating
 three-dimensional four-connected nets of 42638 topology, [CuSCN(bpa)]
 [bpa = 1,2-bis(4-pyridyl)ethane]&#x2020;
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1849
_journal_paper_doi               10.1039/a905085j
_journal_year                    1999
_chemical_formula_moiety         'C13 H12 Cu1 N3 S1'
_chemical_formula_sum            'C13 H12 Cu N3 S'
_chemical_formula_weight         305.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.405(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7824(15)
_cell_length_b                   17.348(2)
_cell_length_c                   14.0835(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2612.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1921
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13977
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0553P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2215
_reflns_number_total             5941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905085jsup1.cif
_cod_data_source_block           w124
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110636