#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210228.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_7210228
loop_
_publ_author_name
'Qin, Ling'
'Pan, Zhaorui'
'Qian, Liwu'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Anion-selectivity of cationic cluster--organic nanospheres based on a
 nest-shaped [MS4Cu3X3] clustermonomer with a ditopic ligand
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5016
_journal_paper_doi               10.1039/c3ce40542g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'C72 H60 Cu6 N24 S8 W2, H2 O, H4.80 O2.40, 3(H1.80 O1.20), Br3 Cu, 0.9(H2)'
_chemical_formula_sum            'C72 H74 Br3 Cu7 N24 O7 S8 W2'
_chemical_formula_weight         2696.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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            2
_cell_length_a                   17.0636(14)
_cell_length_b                   17.0636(14)
_cell_length_c                   22.372(3)
_cell_measurement_reflns_used    5735
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.15
_cell_volume                     5641.3(10)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30597
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.548
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0542
_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)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                3059
_reflns_number_total             3801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40542g.txt
_cod_data_source_block           80311am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 6c '
_cod_original_sg_symbol_H-M      'P6(3)/m '
_cod_database_code               7210228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
C1 C 0.3095(4) 0.4375(4) 0.6333(3) 0.0377(14) Uani 1 1 d .
H1 H 0.3285 0.4847 0.6606 0.045 Uiso 1 1 calc R
C2 C 0.2464(4) 0.3498(4) 0.5506(3) 0.0363(13) Uani 1 1 d .
H2 H 0.2168 0.3284 0.5142 0.044 Uiso 1 1 calc R
C3 C 0.2777(5) 0.3067(5) 0.5916(3) 0.0451(16) Uani 1 1 d .
H3 H 0.2733 0.2507 0.5856 0.054 Uiso 1 1 calc R
C4 C 0.3337(4) 0.3403(4) 0.6967(3) 0.0393(15) Uani 1 1 d .
C5 C 0.3691(5) 0.2805(5) 0.6953(3) 0.0450(16) Uani 1 1 d .
H5 H 0.3863 0.2661 0.6594 0.054 Uiso 1 1 calc R
C6 C 0.3774(6) 0.2437(6) 0.7500 0.037(2) Uani 1 2 d S
H6 H 0.3883 0.1955 0.7500 0.044 Uiso 1 2 calc SR
C7 C 0.3229(6) 0.3723(6) 0.7500 0.038(2) Uani 1 2 d S
H7 H 0.3076 0.4175 0.7500 0.046 Uiso 1 2 calc SR
C8 C 0.0901(4) 0.4558(4) 0.6370(3) 0.0363(14) Uani 1 1 d .
H8 H 0.1232 0.4487 0.6674 0.044 Uiso 1 1 calc R
C9 C 0.0541(4) 0.4802(5) 0.5542(3) 0.0466(16) Uani 1 1 d .
H9 H 0.0564 0.4925 0.5135 0.056 Uiso 1 1 calc R
C10 C -0.0239(5) 0.4649(5) 0.5901(3) 0.0457(16) Uani 1 1 d .
H10 H -0.0761 0.4665 0.5804 0.055 Uiso 1 1 calc R
C11 C -0.0434(4) 0.4349(4) 0.6976(3) 0.0410(15) Uani 1 1 d .
C12 C -0.1354(4) 0.4027(5) 0.6970(3) 0.0410(15) Uani 1 1 d .
H12 H -0.1658 0.3910 0.6607 0.049 Uiso 1 1 calc R
C13 C -0.1827(7) 0.3879(6) 0.7500 0.043(2) Uani 1 2 d S
H13 H -0.2442 0.3686 0.7500 0.051 Uiso 1 2 calc SR
C14 C 0.0022(6) 0.4480(6) 0.7500 0.035(2) Uani 1 2 d S
H14 H 0.0633 0.4656 0.7500 0.042 Uiso 1 2 calc SR
Cu2 Cu 1.0000 0.0000 0.5000 0.0480(5) Uani 1 6 d S
Br1 Br 0.94899(10) 0.09582(10) 0.53400(6) 0.0496(4) Uani 0.50 1 d P
N1 N 0.2707(3) 0.4298(3) 0.5781(2) 0.0326(11) Uani 1 1 d .
N2 N 0.3136(4) 0.3583(3) 0.6389(2) 0.0402(13) Uani 1 1 d .
N3 N 0.1155(4) 0.4766(3) 0.5782(2) 0.0316(11) Uani 1 1 d .
N4 N 0.0049(3) 0.4476(3) 0.6417(2) 0.0345(12) Uani 1 1 d .
O1 O 0.3333 0.6667 0.7500 0.038(2) Uani 1 6 d S
H1A H 0.36(4) 0.67(7) 0.78(2) 0.046 Uiso 0.1667 1 d P
H1B H 0.36(3) 0.72(3) 0.73(2) 0.046 Uiso 0.1667 1 d P
O2 O 1.00(6) 0.99(6) 0.7500 0.06(11) Uani 0.80 2 d SP
H2D H 0.946(18) 0.941(16) 0.7500 0.071 Uiso 0.80 2 d SP
H2B H 1.03(2) 0.99(3) 0.722(8) 0.071 Uiso 0.40 1 d P
O3 O 0.0333(9) 0.2327(10) 0.7110(5) 0.031(3) Uani 0.30 1 d P
H3B H 0.063(14) 0.286(15) 0.725(9) 0.037 Uiso 0.30 1 d P
H3C H 0.048(14) 0.232(15) 0.675(10) 0.037 Uiso 0.30 1 d P
O4 O 0.0507(9) 0.1548(9) 0.7500 0.048(3) Uani 0.60 2 d SP
H4A H 0.002(17) 0.113(19) 0.766(12) 0.057 Uiso 0.30 1 d P
H4B H 0.073(18) 0.131(18) 0.727(12) 0.057 Uiso 0.30 1 d P
S1 S 0.24443(10) 0.52848(10) 0.44025(7) 0.0350(3) Uani 1 1 d .
S2 S 0.3333 0.6667 0.57003(12) 0.0367(6) Uani 1 3 d S
Cu1 Cu 0.23842(5) 0.52149(5) 0.54333(3) 0.0354(2) Uani 1 1 d .
W1 W 0.3333 0.6667 0.472952(18) 0.03390(15) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
N1 C1 N2 104.0(5) . .
N1 C1 H1 128.0 . .
N2 C1 H1 128.0 . .
N1 C2 C3 102.7(5) . .
N1 C2 H2 128.6 . .
C3 C2 H2 128.6 . .
N2 C3 C2 109.8(6) . .
N2 C3 H3 125.1 . .
C2 C3 H3 125.1 . .
C7 C4 N2 128.3(7) . .
C7 C4 C5 119.9(7) . .
N2 C4 C5 111.8(6) . .
C6 C5 C4 118.1(7) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
C5 C6 C5 119.8(9) 10_557 .
C5 C6 H6 120.1 10_557 .
C5 C6 H6 120.1 . .
C4 C7 C4 122.2(10) 10_557 .
C4 C7 H7 118.9 10_557 .
C4 C7 H7 118.9 . .
N3 C8 N4 106.1(5) . .
N3 C8 H8 127.0 . .
N4 C8 H8 127.0 . .
N3 C9 C10 118.8(6) . .
N3 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N4 C10 C9 96.3(6) . .
N4 C10 H10 131.8 . .
C9 C10 H10 131.8 . .
C14 C11 C12 121.1(6) . .
C14 C11 N4 118.8(6) . .
C12 C11 N4 119.9(5) . .
C11 C12 C13 120.5(7) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C12 117.8(10) 10_557 .
C12 C13 H13 121.1 10_557 .
C12 C13 H13 121.1 . .
C11 C14 C11 118.7(8) . 10_557
C11 C14 H14 120.6 . .
C11 C14 H14 120.6 10_557 .
Br1 Cu2 Br1 180.0 3_765 9_546
Br1 Cu2 Br1 109.89(3) 3_765 2_645
Br1 Cu2 Br1 70.11(4) 9_546 2_645
Br1 Cu2 Br1 70.11(4) 3_765 7_756
Br1 Cu2 Br1 109.89(4) 9_546 7_756
Br1 Cu2 Br1 70.11(4) 2_645 7_756
Br1 Cu2 Br1 70.11(4) 3_765 8_666
Br1 Cu2 Br1 109.89(4) 9_546 8_666
Br1 Cu2 Br1 180.0 2_645 8_666
Br1 Cu2 Br1 109.89(4) 7_756 8_666
Br1 Cu2 Br1 109.89(4) 3_765 .
Br1 Cu2 Br1 70.11(4) 9_546 .
Br1 Cu2 Br1 109.89(4) 2_645 .
Br1 Cu2 Br1 180.00(7) 7_756 .
Br1 Cu2 Br1 70.11(4) 8_666 .
Cu2 Br1 Br1 54.946(18) . 9_546
Cu2 Br1 Br1 54.946(17) . 8_666
Br1 Br1 Br1 90.90(8) 9_546 8_666
C2 N1 C1 113.2(5) . .
C2 N1 Cu1 122.0(4) . .
C1 N1 Cu1 124.5(4) . .
C3 N2 C1 110.1(5) . .
C3 N2 C4 132.4(6) . .
C1 N2 C4 115.4(5) . .
C9 N3 C8 105.7(6) . .
C9 N3 Cu1 125.3(5) . .
C8 N3 Cu1 127.4(4) . .
C10 N4 C8 112.9(5) . .
C10 N4 C11 122.0(5) . .
C8 N4 C11 124.5(5) . .
H1A O1 H1B 111.00 . .
H2D O2 H2B 111.00 . .
O3 O3 H3B 69(10) 10_557 .
O3 O3 H3C 162(10) 10_557 .
H3B O3 H3C 109(10) . .
O3 O4 H4A 88(10) 10_557 .
O3 O4 H4B 163(10) 10_557 .
H4A O4 H4B 109(10) . .
W1 S1 Cu1 73.24(5) . .
W1 S2 Cu1 74.67(7) . 3_565
W1 S2 Cu1 74.67(7) . .
Cu1 S2 Cu1 113.28(6) 3_565 .
W1 S2 Cu1 74.67(7) . 2_665
Cu1 S2 Cu1 113.28(6) 3_565 2_665
Cu1 S2 Cu1 113.28(6) . 2_665
N3 Cu1 N1 100.97(19) . .
N3 Cu1 S2 110.89(14) . .
N1 Cu1 S2 114.65(14) . .
N3 Cu1 S1 114.92(15) . .
N1 Cu1 S1 113.29(14) . .
S2 Cu1 S1 102.62(8) . .
N3 Cu1 W1 127.99(14) . .
N1 Cu1 W1 131.01(13) . .
S2 Cu1 W1 51.18(7) . .
S1 Cu1 W1 51.44(4) . .
S2 W1 S1 109.46(4) . 3_565
S2 W1 S1 109.46(4) . .
S1 W1 S1 109.48(4) 3_565 .
S2 W1 S1 109.46(4) . 2_665
S1 W1 S1 109.48(4) 3_565 2_665
S1 W1 S1 109.48(4) . 2_665
S2 W1 Cu1 54.150(17) . 3_565
S1 W1 Cu1 55.32(4) 3_565 3_565
S1 W1 Cu1 125.80(4) . 3_565
S1 W1 Cu1 124.71(4) 2_665 3_565
S2 W1 Cu1 54.150(18) . 2_665
S1 W1 Cu1 125.80(4) 3_565 2_665
S1 W1 Cu1 124.71(4) . 2_665
S1 W1 Cu1 55.32(4) 2_665 2_665
Cu1 W1 Cu1 89.17(3) 3_565 2_665
S2 W1 Cu1 54.150(18) . .
S1 W1 Cu1 124.71(4) 3_565 .
S1 W1 Cu1 55.32(4) . .
S1 W1 Cu1 125.80(4) 2_665 .
Cu1 W1 Cu1 89.17(3) 3_565 .
Cu1 W1 Cu1 89.17(3) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.377(8) .
C1 N2 1.394(8) .
C1 H1 0.9300 .
C2 N1 1.359(7) .
C2 C3 1.436(9) .
C2 H2 0.9300 .
C3 N2 1.316(8) .
C3 H3 0.9300 .
C4 C7 1.361(8) .
C4 N2 1.411(8) .
C4 C5 1.422(10) .
C5 C6 1.415(9) .
C5 H5 0.9300 .
C6 C5 1.415(9) 10_557
C6 H6 0.9300 .
C7 C4 1.361(8) 10_557
C7 H7 0.9300 .
C8 N3 1.373(7) .
C8 N4 1.393(8) .
C8 H8 0.9300 .
C9 N3 1.205(8) .
C9 C10 1.462(9) .
C9 H9 0.9300 .
C10 N4 1.345(8) .
C10 H10 0.9300 .
C11 C14 1.361(7) .
C11 C12 1.380(9) .
C11 N4 1.453(8) .
C12 C13 1.384(8) .
C12 H12 0.9300 .
C13 C12 1.384(8) 10_557
C13 H13 0.9300 .
C14 C11 1.361(7) 10_557
C14 H14 0.9300 .
Cu2 Br1 2.3308(16) 3_765
Cu2 Br1 2.3308(16) 9_546
Cu2 Br1 2.3308(16) 2_645
Cu2 Br1 2.3308(16) 7_756
Cu2 Br1 2.3308(16) 8_666
Cu2 Br1 2.3308(16) .
Br1 Br1 2.677(2) 9_546
Br1 Br1 2.677(2) 8_666
N1 Cu1 2.053(5) .
N3 Cu1 1.998(5) .
O1 H1A 0.9(6) .
O1 H1B 0.9(6) .
O2 H2D 0.8(3) .
O2 H2B 0.9(10) .
O3 O3 1.74(2) 10_557
O3 H3B 0.8(2) .
O3 H3C 0.8(2) .
O4 O3 1.733(18) 10_557
O4 H4A 0.9(3) .
O4 H4B 0.8(3) .
S1 W1 2.1953(15) .
S1 Cu1 2.3087(17) .
S2 W1 2.172(3) .
S2 Cu1 2.2594(10) 3_565
S2 Cu1 2.2594(10) .
S2 Cu1 2.2594(10) 2_665
Cu1 W1 2.6883(8) .
W1 S1 2.1953(15) 3_565
W1 S1 2.1953(15) 2_665
W1 Cu1 2.6883(8) 3_565
W1 Cu1 2.6883(8) 2_665
