The diselanylbis(1,3-dimethyl-1<i>H</i>-imidazol-3-ium) dication stabilized by the polymeric <i>catena</i>-pentachloridotricuprate(I) anion
Kimani, Martin M.; VanDerveer, Don; Brumaghim, Julia L.; Acta Crystallographica Section C 67 (2011) m208–m210; doi:10.1107/S0108270111018117

data_2018102
_publ_section_title
;
 The diselanylbis(1,3-dimethyl-1<i>H</i>-imidazol-3-ium) dication
 stabilized by the polymeric <i>catena</i>-pentachloridotricuprate(I)
 anion
;
_journal_coeditor_code           FN3080
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m208
_journal_page_last               m210
_journal_paper_doi               10.1107/S0108270111018117
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C10 H16 N4 Se2) [Cu3 Cl5]'
_chemical_formula_moiety         'C10 H16 N4 Se2 2+, Cl5 Cu3 2-'
_chemical_formula_sum            'C10 H16 Cl5 Cu3 N4 Se2'
_chemical_formula_weight         718.06
_chemical_name_systematic
;
<i>catena</i>-poly[diselanylbis(1,3-dimethyl-1<i>H</i>-imidazol-3-ium)
[\m~3~-chlorido-tetra-\m~2~-chlorido-tricuprate(I)]]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.238(2)
_cell_length_b                   12.217(2)
_cell_length_c                   14.123(3)
_cell_measurement_reflns_used    8327
_cell_measurement_temperature    168.15
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      3.04
_cell_volume                     2001.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.10; Sheldrick, 2008)'
_diffrn_ambient_temperature      168.15
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-8S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8327
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.466
_exptl_absorpt_correction_T_max  0.2785
_exptl_absorpt_correction_T_min  0.1986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[REQAB (Jacobson, 1998) and CrystalClear (Rigaku/MSC, 2006)]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^+17.9833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                1698
_reflns_number_total             2022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3080.cif
_cod_data_source_block           I
_cod_original_cell_volume        2001.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018102
_cod_database_fobs_code          2018102