#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208814.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_7208814
loop_
_publ_author_name
'You, Zhong-Lu'
'Xian, Dong-Mei'
'Zhang, Mei'
_publ_section_title
;
 Two lantern-like 1D polymeric Schiff base copper(i/ii) complexes derived
 from copper(ii) salts containing rarely seen [CuI(NCS)4] bridges
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7133
_journal_paper_doi               10.1039/c2ce26201k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C43 H54 Cl3 Cu4 N10 O3 S4'
_chemical_formula_weight         1247.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.925(2)
_cell_length_b                   20.925(2)
_cell_length_c                   20.610(2)
_cell_measurement_reflns_used    3851
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.3
_cell_volume                     7815.2(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19655
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3822
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0373
_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/[σ²(Fo²)+(0.0323P)²+1.3632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3180
_reflns_number_total             3944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26201k.txt
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7208814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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 0.75954(2) 0.25247(2) 0.78802(2) 0.04381(12) Uani 1 1 d .
Cu2 Cu 0.6667 0.3333 0.54480(4) 0.0612(3) Uani 1 3 d S
Cl1 Cl 0.61011(7) 0.00344(7) 1.06109(6) 0.0764(4) Uani 1 1 d .
S1 S 0.65808(7) 0.22023(6) 0.57806(5) 0.0606(3) Uani 1 1 d .
S2 S 0.6667 0.3333 0.31379(8) 0.0496(4) Uani 1 3 d S
O1 O 0.68388(15) 0.15513(14) 0.81169(12) 0.0495(6) Uani 1 1 d .
N1 N 0.79102(17) 0.27701(17) 0.87645(15) 0.0441(7) Uani 1 1 d .
N2 N 0.86319(16) 0.33977(17) 0.76516(16) 0.0445(7) Uani 1 1 d .
N3 N 0.7248(2) 0.24004(19) 0.69897(18) 0.0529(8) Uani 1 1 d .
N4 N 0.6667 0.3333 0.4487(3) 0.0542(15) Uani 1 3 d S
C1 C 0.7032(2) 0.1626(2) 0.92664(18) 0.0436(9) Uani 1 1 d .
C2 C 0.6682(2) 0.1254(2) 0.86837(17) 0.0425(8) Uani 1 1 d .
C3 C 0.6132(2) 0.0514(2) 0.8745(2) 0.0495(9) Uani 1 1 d .
H3 H 0.5885 0.0255 0.8374 0.059 Uiso 1 1 calc R
C4 C 0.5943(2) 0.0153(2) 0.9333(2) 0.0567(11) Uani 1 1 d .
H4 H 0.5573 -0.0340 0.9355 0.068 Uiso 1 1 calc R
C5 C 0.6302(2) 0.0524(2) 0.9887(2) 0.0535(10) Uani 1 1 d .
C6 C 0.6828(2) 0.1247(2) 0.9856(2) 0.0514(10) Uani 1 1 d .
H6 H 0.7058 0.1495 1.0236 0.062 Uiso 1 1 calc R
C7 C 0.7631(2) 0.2373(2) 0.9268(2) 0.0475(9) Uani 1 1 d .
H7 H 0.7831 0.2584 0.9668 0.057 Uiso 1 1 calc R
C8 C 0.8536(2) 0.3525(2) 0.8815(2) 0.0637(12) Uani 1 1 d .
H8A H 0.8788 0.3593 0.9226 0.076 Uiso 1 1 calc R
H8B H 0.8367 0.3879 0.8786 0.076 Uiso 1 1 calc R
C9 C 0.9043(3) 0.3627(3) 0.8264(2) 0.0763(15) Uani 1 1 d .
H9A H 0.9424 0.4142 0.8236 0.092 Uiso 1 1 calc R
H9B H 0.9280 0.3337 0.8341 0.092 Uiso 1 1 calc R
C10 C 0.8559(2) 0.4003(2) 0.7355(2) 0.0595(11) Uani 1 1 d .
H10A H 0.8355 0.4189 0.7678 0.071 Uiso 1 1 calc R
H10B H 0.8205 0.3798 0.7003 0.071 Uiso 1 1 calc R
C11 C 0.9266(3) 0.4652(2) 0.7091(3) 0.0675(13) Uani 1 1 d .
H11A H 0.9639 0.4833 0.7422 0.101 Uiso 1 1 calc R
H11B H 0.9172 0.5038 0.6961 0.101 Uiso 1 1 calc R
H11C H 0.9433 0.4494 0.6723 0.101 Uiso 1 1 calc R
C12 C 0.9009(3) 0.3158(3) 0.7173(3) 0.0746(14) Uani 1 1 d .
H12A H 0.8818 0.3159 0.6744 0.089 Uiso 1 1 calc R
H12B H 0.9531 0.3522 0.7172 0.089 Uiso 1 1 calc R
C13 C 0.8930(3) 0.2439(3) 0.7284(3) 0.096(2) Uani 1 1 d .
H13A H 0.9124 0.2430 0.7704 0.144 Uiso 1 1 calc R
H13B H 0.9197 0.2342 0.6957 0.144 Uiso 1 1 calc R
H13C H 0.8418 0.2069 0.7265 0.144 Uiso 1 1 calc R
C14 C 0.6977(2) 0.2332(2) 0.64862(19) 0.0455(9) Uani 1 1 d .
C15 C 0.6667 0.3333 0.3934(3) 0.0404(14) Uani 1 3 d S
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'
O O 0.0106 0.0060 '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'
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'
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
O1 Cu1 N1 91.91(12) . .
O1 Cu1 N3 92.48(13) . .
N1 Cu1 N3 171.31(14) . .
O1 Cu1 N2 159.86(12) . .
N1 Cu1 N2 84.96(13) . .
N3 Cu1 N2 93.42(14) . .
N4 Cu2 S1 106.72(4) . .
N4 Cu2 S1 106.72(4) . 2_655
S1 Cu2 S1 112.07(3) . 2_655
N4 Cu2 S1 106.72(4) . 3_665
S1 Cu2 S1 112.07(3) . 3_665
S1 Cu2 S1 112.07(3) 2_655 3_665
C14 S1 Cu2 108.17(14) . .
C2 O1 Cu1 128.4(2) . .
C7 N1 C8 121.1(3) . .
C7 N1 Cu1 128.0(3) . .
C8 N1 Cu1 110.9(2) . .
C9 N2 C10 111.7(4) . .
C9 N2 C12 110.8(4) . .
C10 N2 C12 108.1(3) . .
C9 N2 Cu1 106.1(2) . .
C10 N2 Cu1 109.7(2) . .
C12 N2 Cu1 110.4(3) . .
C14 N3 Cu1 172.5(3) . .
C15 N4 Cu2 180.000(1) . .
C6 C1 C2 119.8(4) . .
C6 C1 C7 118.0(4) . .
C2 C1 C7 122.0(3) . .
O1 C2 C3 119.1(3) . .
O1 C2 C1 124.5(3) . .
C3 C2 C1 116.4(3) . .
C4 C3 C2 122.6(4) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C5 C4 C3 119.7(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C6 C5 C4 120.1(4) . .
C6 C5 Cl1 121.3(3) . .
C4 C5 Cl1 118.5(3) . .
C5 C6 C1 121.4(4) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
N1 C7 C1 125.1(4) . .
N1 C7 H7 117.5 . .
C1 C7 H7 117.5 . .
N1 C8 C9 106.8(4) . .
N1 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
N1 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
N2 C9 C8 110.4(4) . .
N2 C9 H9A 109.6 . .
C8 C9 H9A 109.6 . .
N2 C9 H9B 109.6 . .
C8 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
N2 C10 C11 116.1(4) . .
N2 C10 H10A 108.3 . .
C11 C10 H10A 108.3 . .
N2 C10 H10B 108.3 . .
C11 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 N2 116.1(4) . .
C13 C12 H12A 108.3 . .
N2 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
N2 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 S1 177.8(4) . .
N4 C15 S2 180.000(1) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.915(3) .
Cu1 N1 1.919(3) .
Cu1 N3 1.943(4) .
Cu1 N2 2.074(3) .
Cu2 N4 1.980(6) .
Cu2 S1 2.3829(12) .
Cu2 S1 2.3829(12) 2_655
Cu2 S1 2.3829(12) 3_665
Cl1 C5 1.739(4) .
S1 C14 1.628(4) .
S2 C15 1.641(7) .
O1 C2 1.286(4) .
N1 C7 1.274(5) .
N1 C8 1.467(5) .
N2 C9 1.467(6) .
N2 C10 1.481(5) .
N2 C12 1.497(5) .
N3 C14 1.157(5) .
N4 C15 1.139(8) .
C1 C6 1.397(5) .
C1 C2 1.419(5) .
C1 C7 1.433(5) .
C2 C3 1.399(5) .
C3 C4 1.378(6) .
C3 H3 0.9300 .
C4 C5 1.373(6) .
C4 H4 0.9300 .
C5 C6 1.356(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.493(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.523(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.447(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
