#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018102
loop_
_publ_author_name
'Kimani, Martin M.'
'VanDerveer, Don'
'Brumaghim, Julia L.'
_publ_section_title
;
 The diselanylbis(1,3-dimethyl-1H-imidazol-3-ium) dication
 stabilized by the polymeric catena-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
;
catena-poly[diselanylbis(1,3-dimethyl-1H-imidazol-3-ium)
[μ₃-chlorido-tetra-μ₂-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/[σ²(Fo²)+(0.0525P)²+17.9833P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se1 0.09498(4) 0.50479(4) 0.30948(4) 0.02044(17) Uani d . 1 1 . .
C C1 0.1423(4) 0.3795(4) 0.2552(4) 0.0229(10) Uani d . 1 1 . .
C C2 0.1735(7) 0.4644(6) 0.1053(5) 0.0429(16) Uani d . 1 1 . .
H H2A 0.1389 0.5276 0.1243 0.064 Uiso calc R 1 1 . .
H H2B 0.1309 0.4445 0.0378 0.064 Uiso calc R 1 1 . .
H H2C 0.2517 0.4808 0.1098 0.064 Uiso calc R 1 1 . .
C C3 0.1967(6) 0.2673(6) 0.1559(5) 0.0397(15) Uani d . 1 1 . .
H H3A 0.2193 0.2413 0.1031 0.048 Uiso calc R 1 1 . .
C C4 0.1825(6) 0.2072(6) 0.2300(5) 0.0393(15) Uani d . 1 1 . .
H H4A 0.1929 0.1319 0.2379 0.047 Uiso calc R 1 1 . .
C C5 0.1259(7) 0.2423(5) 0.3826(5) 0.0412(16) Uani d . 1 1 . .
H H5A 0.1130 0.3058 0.4175 0.062 Uiso calc R 1 1 . .
H H5B 0.1905 0.2020 0.4248 0.062 Uiso calc R 1 1 . .
H H5C 0.0585 0.1967 0.3649 0.062 Uiso calc R 1 1 . .
N N1 0.1720(4) 0.3746(4) 0.1711(4) 0.0294(10) Uani d . 1 1 . .
N N2 0.1500(4) 0.2762(4) 0.2921(4) 0.0289(10) Uani d . 1 1 . .
Cu Cu1 1.0000 0.21630(12) 0.7500 0.0473(3) Uani d S 1 2 . .
Cu Cu2 0.99660(7) 0.07647(7) 0.58139(6) 0.0400(2) Uani d . 1 1 . .
Cl Cl1 1.00610(14) 0.26957(10) 0.90297(10) 0.0331(3) Uani d . 1 1 . .
Cl Cl3 0.84410(11) -0.00548(11) 0.45362(10) 0.0266(3) Uani d . 1 1 . .
Cl Cl2 1.0000 0.01325(17) 0.7500 0.0364(5) Uani d S 1 2 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Se1 Se1 . 2 94.01(15) ?
N1 C1 N2 . . 106.9(5) ?
N1 C1 Se1 . . 126.7(4) ?
N2 C1 Se1 . . 126.3(4) ?
N1 C2 H2A . . 109.5 ?
N1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
N1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C4 C3 N1 . . 108.1(5) ?
C4 C3 H3A . . 125.9 ?
N1 C3 H3A . . 125.9 ?
C3 C4 N2 . . 107.5(6) ?
C3 C4 H4A . . 126.2 ?
N2 C4 H4A . . 126.2 ?
N2 C5 H5A . . 109.5 ?
N2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
N2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C1 N1 C3 . . 108.3(5) ?
C1 N1 C2 . . 126.6(5) ?
C3 N1 C2 . . 125.0(5) ?
C1 N2 C4 . . 109.1(5) ?
C1 N2 C5 . . 126.2(5) ?
C4 N2 C5 . . 124.7(5) ?
Cl1 Cu1 Cl1 2_756 . 146.13(10) ?
Cl1 Cu1 Cl2 2_756 . 106.94(5) ?
Cl1 Cu1 Cl2 . . 106.94(5) ?
Cl1 Cu1 Cu2 2_756 . 52.75(4) ?
Cl1 Cu1 Cu2 . . 161.11(7) ?
Cl2 Cu1 Cu2 . . 54.20(3) ?
Cl1 Cu1 Cu2 2_756 2_756 161.11(7) ?
Cl1 Cu1 Cu2 . 2_756 52.75(4) ?
Cl2 Cu1 Cu2 . 2_756 54.20(3) ?
Cu2 Cu1 Cu2 . 2_756 108.39(6) ?
Cl3 Cu2 Cl3 5_756 . 101.00(5) ?
Cl3 Cu2 Cl1 5_756 2_756 115.36(6) ?
Cl3 Cu2 Cl1 . 2_756 117.47(6) ?
Cl3 Cu2 Cl2 5_756 . 109.15(6) ?
Cl3 Cu2 Cl2 . . 111.50(6) ?
Cl1 Cu2 Cl2 2_756 . 102.47(6) ?
Cl3 Cu2 Cu1 5_756 . 126.62(5) ?
Cl3 Cu2 Cu1 . . 132.25(5) ?
Cl1 Cu2 Cu1 2_756 . 48.61(4) ?
Cl2 Cu2 Cu1 . . 53.87(5) ?
Cl3 Cu2 Cu2 5_756 5_756 51.07(4) ?
Cl3 Cu2 Cu2 . 5_756 49.93(4) ?
Cl1 Cu2 Cu2 2_756 5_756 134.38(6) ?
Cl2 Cu2 Cu2 . 5_756 123.11(7) ?
Cu1 Cu2 Cu2 . 5_756 176.25(6) ?
Cu1 Cl1 Cu2 . 2_756 78.64(6) ?
Cu2 Cl3 Cu2 5_756 . 79.00(5) ?
Cu1 Cl2 Cu2 . 2_756 71.94(5) ?
Cu1 Cl2 Cu2 . . 71.94(5) ?
Cu2 Cl2 Cu2 2_756 . 143.88(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 C1 . 1.884(5) ?
Se1 Se1 2 2.3946(13) ?
C1 N1 . 1.349(7) ?
C1 N2 . 1.357(7) ?
C2 N1 . 1.442(9) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 C4 . 1.335(11) ?
C3 N1 . 1.377(8) ?
C3 H3A . 0.9300 ?
C4 N2 . 1.364(8) ?
C4 H4A . 0.9300 ?
C5 N2 . 1.460(8) ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
Cu1 Cl1 2_756 2.2346(15) ?
Cu1 Cl1 . 2.2346(15) ?
Cu1 Cl2 . 2.481(3) ?
Cu1 Cu2 . 2.9201(12) ?
Cu1 Cu2 2_756 2.9201(12) ?
Cu2 Cl3 5_756 2.3264(16) ?
Cu2 Cl3 . 2.3648(17) ?
Cu2 Cl1 2_756 2.3707(16) ?
Cu2 Cl2 . 2.4910(12) ?
Cu2 Cu2 5_756 2.9843(16) ?
Cl1 Cu2 2_756 2.3708(16) ?
Cl3 Cu2 5_756 2.3264(16) ?
Cl2 Cu2 2_756 2.4910(12) ?
