#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501508.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4501508
loop_
_publ_author_name
'Li, Ling-Ling'
'Yuan, Rong-Xin'
'Liu, Lei-Lei'
'Ren, Zhi-Gang'
'Zheng, Ai-Xia'
'Cheng, Hong-Jian'
'Li, Hong-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 Formation of [CuSCN]n-Based Topological Structures via a Family of
 Flexible Benzimidazolyl-Based Linkers with Different Spacer Lengths
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1929
_journal_paper_doi               10.1021/cg100028y
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         ' C21 H20 Cu2 N6 S2'
_chemical_formula_sum            'C21 H20 Cu2 N6 S2'
_chemical_formula_weight         547.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.71(3)
_cell_angle_beta                 102.75(3)
_cell_angle_gamma                93.47(3)
_cell_formula_units_Z            2
_cell_length_a                   10.240(2)
_cell_length_b                   10.550(2)
_cell_length_c                   11.050(2)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1147
_cell_volume                     1091.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9225
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.4861
_exptl_absorpt_correction_T_min  0.4430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0453
_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)+(0.0637P)²+0.7430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2891
_reflns_number_total             3763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100028y_si_001.cif
_cod_data_source_block           '[(CuSCN)2(pbbm)]n'
_cod_database_code               4501508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.03688(6) 0.18979(6) 0.29141(5) 0.0513(2) Uani 1 1 d .
Cu2 Cu 0.13760(7) 0.08088(6) -0.22219(5) 0.0583(2) Uani 1 1 d .
S1 S 0.10223(14) 0.28194(12) -0.08274(11) 0.0542(3) Uani 1 1 d .
S2 S 0.15024(14) 0.02750(12) 0.33943(11) 0.0582(3) Uani 1 1 d .
N1 N -0.0665(3) 0.2942(3) 0.4084(3) 0.0384(8) Uani 1 1 d .
N2 N -0.1607(3) 0.3713(3) 0.5758(3) 0.0379(8) Uani 1 1 d .
N3 N -0.3373(3) 0.1312(3) 0.9944(3) 0.0400(8) Uani 1 1 d .
N4 N -0.2414(3) 0.0365(3) 1.1396(3) 0.0407(8) Uani 1 1 d .
N5 N 0.0651(4) 0.2212(4) 0.1366(4) 0.0536(10) Uani 1 1 d .
N6 N 0.1585(4) 0.0790(4) 0.6071(4) 0.0498(9) Uani 1 1 d .
C1 C -0.1411(4) 0.3957(4) 0.3892(4) 0.0357(9) Uani 1 1 d .
C2 C -0.1586(4) 0.4504(4) 0.2884(4) 0.0426(10) Uani 1 1 d .
H2 H -0.1201 0.4182 0.2176 0.051 Uiso 1 1 calc R
C3 C -0.2355(4) 0.5542(4) 0.2981(4) 0.0476(11) Uani 1 1 d .
H3 H -0.2491 0.5927 0.2324 0.057 Uiso 1 1 calc R
C4 C -0.2930(4) 0.6026(4) 0.4033(4) 0.0466(10) Uani 1 1 d .
H4 H -0.3438 0.6732 0.4065 0.056 Uiso 1 1 calc R
C5 C -0.2772(4) 0.5493(4) 0.5032(4) 0.0439(10) Uani 1 1 d .
H5 H -0.3163 0.5819 0.5735 0.053 Uiso 1 1 calc R
C6 C -0.2007(4) 0.4454(4) 0.4939(4) 0.0352(9) Uani 1 1 d .
C7 C -0.0823(4) 0.2845(4) 0.5204(4) 0.0402(9) Uani 1 1 d .
H7 H -0.0431 0.2237 0.5573 0.048 Uiso 1 1 calc R
C8 C -0.1914(4) 0.3913(4) 0.7034(4) 0.0445(10) Uani 1 1 d .
H8A H -0.1713 0.4867 0.7559 0.053 Uiso 1 1 calc R
H8B H -0.1334 0.3436 0.7502 0.053 Uiso 1 1 calc R
C9 C -0.3370(4) 0.3419(4) 0.6894(4) 0.0456(10) Uani 1 1 d .
H9A H -0.3519 0.2438 0.6545 0.055 Uiso 1 1 calc R
H9B H -0.3949 0.3740 0.6266 0.055 Uiso 1 1 calc R
C10 C -0.3762(5) 0.3902(5) 0.8208(4) 0.0485(11) Uani 1 1 d .
H10A H -0.3520 0.4877 0.8590 0.058 Uiso 1 1 calc R
H10B H -0.4737 0.3706 0.8030 0.058 Uiso 1 1 calc R
C11 C -0.3120(5) 0.3291(4) 0.9232(4) 0.0437(10) Uani 1 1 d .
H11A H -0.2145 0.3431 0.9378 0.052 Uiso 1 1 calc R
H11B H -0.3332 0.3756 1.0062 0.052 Uiso 1 1 calc R
C12 C -0.3602(5) 0.1797(4) 0.8819(4) 0.0467(11) Uani 1 1 d .
H12A H -0.4560 0.1618 0.8384 0.056 Uiso 1 1 calc R
H12B H -0.3130 0.1300 0.8186 0.056 Uiso 1 1 calc R
C13 C -0.4080(4) 0.1594(4) 1.0910(4) 0.0378(9) Uani 1 1 d .
C14 C -0.5175(4) 0.2282(4) 1.1047(4) 0.0492(11) Uani 1 1 d .
H14 H -0.5570 0.2671 1.0436 0.059 Uiso 1 1 calc R
C15 C -0.5644(5) 0.2359(5) 1.2132(4) 0.0581(12) Uani 1 1 d .
H15 H -0.6384 0.2806 1.2259 0.070 Uiso 1 1 calc R
C16 C -0.5041(5) 0.1786(5) 1.3053(4) 0.0532(12) Uani 1 1 d .
H16 H -0.5386 0.1870 1.3782 0.064 Uiso 1 1 calc R
C17 C -0.3955(4) 0.1101(4) 1.2914(4) 0.0437(10) Uani 1 1 d .
H17 H -0.3560 0.0719 1.3531 0.052 Uiso 1 1 calc R
C18 C -0.3469(4) 0.1003(4) 1.1814(4) 0.0373(9) Uani 1 1 d .
C19 C -0.2420(4) 0.0579(4) 1.0273(4) 0.0414(10) Uani 1 1 d .
H19 H -0.1820 0.0251 0.9765 0.050 Uiso 1 1 calc R
C20 C 0.0808(4) 0.2432(4) 0.0451(4) 0.0429(10) Uani 1 1 d .
C21 C 0.1543(4) 0.0596(4) 0.4975(4) 0.0436(10) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5 Cu1 N1 125.13(14) . .
N5 Cu1 S2 113.40(12) . .
N1 Cu1 S2 121.30(10) . .
N5 Cu1 Cu2 111.85(12) . 2
N1 Cu1 Cu2 95.01(10) . 2
S2 Cu1 Cu2 65.18(4) . 2
N6 Cu2 N4 117.74(14) 1_554 2_556
N6 Cu2 S1 116.55(11) 1_554 .
N4 Cu2 S1 117.00(10) 2_556 .
N6 Cu2 Cu1 102.57(12) 1_554 2
N4 Cu2 Cu1 70.15(10) 2_556 2
S1 Cu2 Cu1 124.35(5) . 2
C20 S1 Cu2 102.83(15) . .
C21 S2 Cu1 102.69(15) . .
C7 N1 C1 105.0(3) . .
C7 N1 Cu1 128.4(3) . .
C1 N1 Cu1 126.7(2) . .
C7 N2 C6 107.4(3) . .
C7 N2 C8 126.6(3) . .
C6 N2 C8 125.8(3) . .
C19 N3 C13 106.9(3) . .
C19 N3 C12 127.5(3) . .
C13 N3 C12 125.5(3) . .
C19 N4 C18 104.4(3) . .
C19 N4 Cu2 130.0(3) . 2_556
C18 N4 Cu2 125.0(3) . 2_556
C20 N5 Cu1 178.2(4) . .
C21 N6 Cu2 168.6(4) . 1_556
C2 C1 N1 130.2(4) . .
C2 C1 C6 120.3(4) . .
N1 C1 C6 109.5(3) . .
C3 C2 C1 117.1(4) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C2 C3 C4 121.7(4) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C5 C4 C3 121.9(4) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 116.7(4) . .
C4 C5 H5 121.7 . .
C6 C5 H5 121.7 . .
C5 C6 N2 132.7(4) . .
C5 C6 C1 122.3(4) . .
N2 C6 C1 105.0(3) . .
N1 C7 N2 113.2(4) . .
N1 C7 H7 123.4 . .
N2 C7 H7 123.4 . .
N2 C8 C9 112.6(3) . .
N2 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
N2 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C8 C9 C10 112.3(3) . .
C8 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
C8 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 116.0(3) . .
C11 C10 H10A 108.3 . .
C9 C10 H10A 108.3 . .
C11 C10 H10B 108.3 . .
C9 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
C12 C11 C10 112.6(4) . .
C12 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N3 C12 C11 112.3(3) . .
N3 C12 H12A 109.1 . .
C11 C12 H12A 109.1 . .
N3 C12 H12B 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
C14 C13 N3 131.4(4) . .
C14 C13 C18 122.9(4) . .
N3 C13 C18 105.6(3) . .
C15 C14 C13 116.2(4) . .
C15 C14 H14 121.9 . .
C13 C14 H14 121.9 . .
C14 C15 C16 121.8(4) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C17 C16 C15 121.9(4) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 117.2(4) . .
C16 C17 H17 121.4 . .
C18 C17 H17 121.4 . .
C17 C18 N4 130.5(4) . .
C17 C18 C13 119.9(4) . .
N4 C18 C13 109.5(3) . .
N4 C19 N3 113.5(3) . .
N4 C19 H19 123.2 . .
N3 C19 H19 123.2 . .
N5 C20 S1 177.4(4) . .
N6 C21 S2 178.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.921(4) .
Cu1 N1 1.959(3) .
Cu1 S2 2.2611(14) .
Cu1 Cu2 3.0512(14) 2
Cu2 N6 1.938(4) 1_554
Cu2 N4 1.988(3) 2_556
Cu2 S1 2.2906(15) .
Cu2 Cu1 3.0512(14) 2
S1 C20 1.645(5) .
S2 C21 1.660(4) .
N1 C7 1.317(5) .
N1 C1 1.395(5) .
N2 C7 1.344(5) .
N2 C6 1.389(5) .
N2 C8 1.463(5) .
N3 C19 1.342(5) .
N3 C13 1.384(5) .
N3 C12 1.469(5) .
N4 C19 1.329(5) .
N4 C18 1.393(5) .
N4 Cu2 1.988(3) 2_556
N5 C20 1.149(5) .
N6 C21 1.152(5) .
N6 Cu2 1.938(4) 1_556
C1 C2 1.394(5) .
C1 C6 1.396(5) .
C2 C3 1.377(6) .
C2 H2 0.9300 .
C3 C4 1.384(6) .
C3 H3 0.9300 .
C4 C5 1.375(6) .
C4 H4 0.9300 .
C5 C6 1.376(5) .
C5 H5 0.9300 .
C7 H7 0.9300 .
C8 C9 1.508(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.529(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.523(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.510(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.382(6) .
C13 C18 1.396(5) .
C14 C15 1.368(6) .
C14 H14 0.9300 .
C15 C16 1.395(6) .
C15 H15 0.9300 .
C16 C17 1.373(6) .
C16 H16 0.9300 .
C17 C18 1.389(5) .
C17 H17 0.9300 .
C19 H19 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N6 Cu2 S1 C20 176.8(2) 1_554
N4 Cu2 S1 C20 -36.2(2) 2_556
Cu1 Cu2 S1 C20 47.32(17) 2
N5 Cu1 S2 C21 160.3(2) .
N1 Cu1 S2 C21 -15.1(2) .
Cu2 Cu1 S2 C21 -95.41(17) 2
N5 Cu1 N1 C7 -174.9(3) .
S2 Cu1 N1 C7 0.0(4) .
Cu2 Cu1 N1 C7 63.9(3) 2
N5 Cu1 N1 C1 5.7(4) .
S2 Cu1 N1 C1 -179.5(3) .
Cu2 Cu1 N1 C1 -115.6(3) 2
N1 Cu1 N5 C20 12(13) .
S2 Cu1 N5 C20 -163(13) .
Cu2 Cu1 N5 C20 126(13) 2
C7 N1 C1 C2 178.6(4) .
Cu1 N1 C1 C2 -1.9(6) .
C7 N1 C1 C6 0.2(4) .
Cu1 N1 C1 C6 179.7(3) .
N1 C1 C2 C3 -177.9(4) .
C6 C1 C2 C3 0.4(6) .
C1 C2 C3 C4 0.0(6) .
C2 C3 C4 C5 -0.4(7) .
C3 C4 C5 C6 0.2(6) .
C4 C5 C6 N2 177.9(4) .
C4 C5 C6 C1 0.2(6) .
C7 N2 C6 C5 -177.8(4) .
C8 N2 C6 C5 -1.6(7) .
C7 N2 C6 C1 0.1(4) .
C8 N2 C6 C1 176.3(4) .
C2 C1 C6 C5 -0.6(6) .
N1 C1 C6 C5 178.0(4) .
C2 C1 C6 N2 -178.8(3) .
N1 C1 C6 N2 -0.2(4) .
C1 N1 C7 N2 -0.1(4) .
Cu1 N1 C7 N2 -179.6(3) .
C6 N2 C7 N1 0.0(5) .
C8 N2 C7 N1 -176.2(4) .
C7 N2 C8 C9 -111.2(4) .
C6 N2 C8 C9 73.4(5) .
N2 C8 C9 C10 -167.5(3) .
C8 C9 C10 C11 -69.0(5) .
C9 C10 C11 C12 -66.7(5) .
C19 N3 C12 C11 -104.9(5) .
C13 N3 C12 C11 71.7(5) .
C10 C11 C12 N3 -160.3(3) .
C19 N3 C13 C14 -178.3(4) .
C12 N3 C13 C14 4.5(7) .
C19 N3 C13 C18 0.8(4) .
C12 N3 C13 C18 -176.3(3) .
N3 C13 C14 C15 179.0(4) .
C18 C13 C14 C15 0.0(6) .
C13 C14 C15 C16 0.6(7) .
C14 C15 C16 C17 -0.7(7) .
C15 C16 C17 C18 0.2(6) .
C16 C17 C18 N4 -178.9(4) .
C16 C17 C18 C13 0.4(6) .
C19 N4 C18 C17 179.0(4) .
Cu2 N4 C18 C17 7.1(6) 2_556
C19 N4 C18 C13 -0.3(4) .
Cu2 N4 C18 C13 -172.2(3) 2_556
C14 C13 C18 C17 -0.5(6) .
N3 C13 C18 C17 -179.7(3) .
C14 C13 C18 N4 178.9(4) .
N3 C13 C18 N4 -0.3(4) .
C18 N4 C19 N3 0.8(5) .
Cu2 N4 C19 N3 172.2(3) 2_556
C13 N3 C19 N4 -1.1(5) .
C12 N3 C19 N4 176.0(4) .
Cu1 N5 C20 S1 14(21) .
Cu2 S1 C20 N5 180(100) .
Cu2 N6 C21 S2 -69(15) 1_556
Cu1 S2 C21 N6 173(15) .
