A novel two-dimensional CuSCN network templated by 2,2'-dimethyl-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium) cations
Liu, Shan-Shan; Yuan, Shuai; Lu, Hai-Feng; Xu, Meng-Zhen; Sun, Di; Acta Crystallographica Section C 69 (2013) 610–612; doi:10.1107/S0108270113011992

data_2018941
_publ_section_title
;
 A novel two-dimensional CuSCN network templated by
 2,2'-dimethyl-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium) cations
;
_journal_coeditor_code           BG3158
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              610
_journal_page_last               612
_journal_paper_doi               10.1107/S0108270113011992
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C12 H20 N4) [Cu2 (N C S)4]'
_chemical_formula_moiety         'C12 H20 N4 2+, C4 Cu2 N4 S4 2-'
_chemical_formula_sum            'C16 H20 Cu2 N8 S4'
_chemical_formula_weight         579.72
_chemical_name_systematic
'<i>catena</i>-Poly[2,2'-dimethyl-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium) [tetra-\m~2~-thiocyanato-\k^4^<i>S</i>:<i>S</i>;\k^4^<i>S</i>:<i>N</i>-dicopper(I)]]'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6679(8)
_cell_length_b                   9.7024(8)
_cell_length_c                   12.3648(10)
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.68
_cell_volume                     1142.33(16)
_computing_cell_refinement       'APEX2 (Bruker,2005)'
_computing_data_collection       'APEX2 (Bruker,2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0840P)^2^+0.4244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                1752
_reflns_number_total             2004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3158.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018941
_cod_database_fobs_code          2018941