#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210227.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_7210227
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 Mo2 N24 S8, 8(H2 O), Cl3 Cu'
_chemical_formula_sum            'C72 H76 Cl3 Cu7 Mo2 N24 O8 S8'
_chemical_formula_weight         2405.06
_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                   16.817(2)
_cell_length_b                   16.817(2)
_cell_length_c                   22.226(6)
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.772
_cell_measurement_theta_min      2.31
_cell_volume                     5443.6(17)
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28792
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0514
_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)+(0.08P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3184
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40542g.txt
_cod_data_source_block           90307dm
_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_cell_volume        5444.0(18)
_cod_original_sg_symbol_Hall     '-P 6c '
_cod_original_sg_symbol_H-M      'P6(3)/m '
_cod_database_code               7210227
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 0.2532(3) 0.3524(3) 0.5447(2) 0.0420(10) Uani 1 1 d .
H1 H 0.2305 0.3367 0.5058 0.050 Uiso 1 1 calc R
C2 C 0.2791(3) 0.3012(3) 0.58432(18) 0.0387(9) Uani 1 1 d .
H2 H 0.2786 0.2471 0.5750 0.046 Uiso 1 1 calc R
C3 C 0.2961(3) 0.4230(3) 0.6324(2) 0.0407(10) Uani 1 1 d .
H3 H 0.3077 0.4650 0.6631 0.049 Uiso 1 1 calc R
C4 C 0.3245(3) 0.3163(3) 0.6943(2) 0.0426(10) Uani 1 1 d .
C5 C 0.3758(3) 0.2706(3) 0.69531(19) 0.0432(11) Uani 1 1 d .
H5 H 0.3928 0.2539 0.6598 0.052 Uiso 1 1 calc R
C6 C 0.3996(5) 0.2518(4) 0.7500 0.0421(14) Uani 1 2 d S
H6 H 0.4352 0.2236 0.7500 0.051 Uiso 1 2 calc SR
C7 C 0.3029(5) 0.3407(4) 0.7500 0.0457(15) Uani 1 2 d S
H7 H 0.2729 0.3745 0.7500 0.055 Uiso 1 2 calc SR
C8 C 0.0285(3) 0.4157(3) 0.5469(2) 0.0470(11) Uani 1 1 d .
H8 H 0.0201 0.3958 0.5072 0.056 Uiso 1 1 calc R
C9 C -0.0409(3) 0.3964(3) 0.5877(2) 0.0476(11) Uani 1 1 d .
H9 H -0.1038 0.3621 0.5809 0.057 Uiso 1 1 calc R
C10 C 0.0938(3) 0.4829(3) 0.6334(2) 0.0448(11) Uani 1 1 d .
H10 H 0.1382 0.5171 0.6621 0.054 Uiso 1 1 calc R
C11 C -0.0422(3) 0.4342(3) 0.6960(2) 0.0430(10) Uani 1 1 d .
C12 C -0.1365(3) 0.4031(3) 0.6961(2) 0.0400(10) Uani 1 1 d .
H12 H -0.1682 0.3923 0.6600 0.048 Uiso 1 1 calc R
C13 C -0.1818(4) 0.3886(4) 0.7500 0.0450(15) Uani 1 2 d S
H13 H -0.2443 0.3686 0.7500 0.054 Uiso 1 2 calc SR
C14 C 0.0033(4) 0.4480(4) 0.7500 0.0427(15) Uani 1 2 d S
H14 H 0.0656 0.4669 0.7500 0.051 Uiso 1 2 calc SR
Cl1 Cl 0.48518(9) 0.72900(10) 0.7500 0.0381(3) Uani 1 2 d S
Cu1 Cu 0.24399(3) 0.52208(3) 0.54174(2) 0.03395(17) Uani 1 1 d .
Cu2 Cu 0.3333 0.6667 0.7500 0.0362(3) Uani 1 6 d S
Mo1 Mo 0.3333 0.6667 0.47126(3) 0.03311(18) Uani 1 3 d S
N1 N 0.2690(2) 0.4295(2) 0.57657(16) 0.0391(8) Uani 1 1 d .
N2 N 0.3043(2) 0.3466(2) 0.63793(16) 0.0404(8) Uani 1 1 d .
N3 N 0.1104(2) 0.4680(2) 0.57396(18) 0.0450(9) Uani 1 1 d .
N4 N 0.0035(2) 0.4397(3) 0.64183(16) 0.0431(9) Uani 1 1 d .
O1 O 1.0016(4) 0.2057(4) 0.7250(3) 0.0519(16) Uani 0.50 1 d P
H1A H 0.9604 0.2203 0.7201 0.062 Uiso 0.50 1 d PR
H1B H 0.9770 0.1476 0.7247 0.062 Uiso 0.50 1 d PR
O2 O 0.9638(4) 0.0872(4) 0.5446(3) 0.0455(15) Uani 0.50 1 d P
H2A H 1.0001 0.1126 0.5152 0.055 Uiso 0.50 1 d PR
H2B H 0.9938 0.1044 0.5773 0.055 Uiso 0.50 1 d PR
O3 O 1.0000 1.0000 0.8702(3) 0.0461(13) Uani 1 3 d S
H3A H 0.9846 0.9643 0.9004 0.055 Uiso 0.3333 1 d PR
H3B H 1.0110 1.0528 0.8816 0.055 Uiso 0.3333 1 d PR
S1 S 0.3333 0.6667 0.57229(8) 0.0352(4) Uani 1 3 d S
S2 S 0.27852(7) 0.74926(7) 0.44013(5) 0.0336(2) 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'
O O 0.0106 0.0060 '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'
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'
Mo Mo -1.6832 0.6857 '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 C2 105.9(4) . .
N1 C1 H1 127.0 . .
C2 C1 H1 127.0 . .
N2 C2 C1 107.5(4) . .
N2 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
N1 C3 N2 111.0(4) . .
N1 C3 H3 124.5 . .
N2 C3 H3 124.5 . .
C7 C4 C5 117.4(4) . .
C7 C4 N2 121.1(5) . .
C5 C4 N2 121.1(4) . .
C6 C5 C4 118.0(4) . .
C6 C5 H5 121.0 . .
C4 C5 H5 121.0 . .
C5 C6 C5 125.7(7) . 10_557
C5 C6 H6 117.1 . .
C5 C6 H6 117.1 10_557 .
C4 C7 C4 123.2(7) . 10_557
C4 C7 H7 118.4 . .
C4 C7 H7 118.4 10_557 .
N3 C8 C9 109.1(4) . .
N3 C8 H8 125.4 . .
C9 C8 H8 125.4 . .
C8 C9 N4 105.7(4) . .
C8 C9 H9 127.2 . .
N4 C9 H9 127.2 . .
N4 C10 N3 108.1(4) . .
N4 C10 H10 125.9 . .
N3 C10 H10 125.9 . .
C14 C11 C12 119.3(4) . .
C14 C11 N4 119.7(4) . .
C12 C11 N4 120.5(4) . .
C13 C12 C11 119.6(5) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C12 121.2(6) . 10_557
C12 C13 H13 119.4 . .
C12 C13 H13 119.4 10_557 .
C11 C14 C11 121.1(6) . 10_557
C11 C14 H14 119.5 . .
C11 C14 H14 119.5 10_557 .
N1 Cu1 N3 97.45(15) . .
N1 Cu1 S1 116.73(11) . .
N3 Cu1 S1 111.27(10) . .
N1 Cu1 S2 114.27(11) . 2_665
N3 Cu1 S2 112.39(11) . 2_665
S1 Cu1 S2 104.91(5) . 2_665
N1 Cu1 Mo1 135.68(9) . .
N3 Cu1 Mo1 126.79(11) . .
S1 Cu1 Mo1 54.11(5) . .
S2 Cu1 Mo1 50.80(3) 2_665 .
Cl1 Cu2 Cl1 120.0 2_665 3_565
Cl1 Cu2 Cl1 120.000(1) 2_665 .
Cl1 Cu2 Cl1 120.0 3_565 .
S2 Mo1 S2 109.99(3) . 2_665
S2 Mo1 S2 109.99(3) . 3_565
S2 Mo1 S2 109.99(3) 2_665 3_565
S2 Mo1 S1 108.95(3) . .
S2 Mo1 S1 108.95(3) 2_665 .
S2 Mo1 S1 108.95(3) 3_565 .
S2 Mo1 Cu1 55.36(3) . 3_565
S2 Mo1 Cu1 125.87(3) 2_665 3_565
S2 Mo1 Cu1 124.10(3) 3_565 3_565
S1 Mo1 Cu1 53.604(17) . 3_565
S2 Mo1 Cu1 124.10(3) . .
S2 Mo1 Cu1 55.36(3) 2_665 .
S2 Mo1 Cu1 125.87(3) 3_565 .
S1 Mo1 Cu1 53.604(17) . .
Cu1 Mo1 Cu1 88.39(2) 3_565 .
S2 Mo1 Cu1 125.87(3) . 2_665
S2 Mo1 Cu1 124.10(3) 2_665 2_665
S2 Mo1 Cu1 55.36(3) 3_565 2_665
S1 Mo1 Cu1 53.604(17) . 2_665
Cu1 Mo1 Cu1 88.39(2) 3_565 2_665
Cu1 Mo1 Cu1 88.39(2) . 2_665
C3 N1 C1 108.0(3) . .
C3 N1 Cu1 130.1(3) . .
C1 N1 Cu1 121.7(3) . .
C2 N2 C3 107.4(4) . .
C2 N2 C4 128.2(4) . .
C3 N2 C4 124.0(4) . .
C8 N3 C10 107.9(4) . .
C8 N3 Cu1 131.1(3) . .
C10 N3 Cu1 121.0(3) . .
C10 N4 C11 126.5(4) . .
C10 N4 C9 109.1(4) . .
C11 N4 C9 124.3(4) . .
O1 O1 H1A 97.4 10_557 .
O1 O1 H1B 90.5 10_557 .
H1A O1 H1B 109.5 . .
H2A O2 H2B 109.5 . .
H3A O3 H3B 109.5 . .
Cu1 S1 Cu1 111.17(4) 3_565 .
Cu1 S1 Cu1 111.17(4) 3_565 2_665
Cu1 S1 Cu1 111.17(4) . 2_665
Cu1 S1 Mo1 72.29(5) 3_565 .
Cu1 S1 Mo1 72.29(5) . .
Cu1 S1 Mo1 72.29(5) 2_665 .
Mo1 S2 Cu1 73.84(4) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.382(6) .
C1 C2 1.442(6) .
C1 H1 0.9300 .
C2 N2 1.363(6) .
C2 H2 0.9300 .
C3 N1 1.345(6) .
C3 N2 1.365(5) .
C3 H3 0.9300 .
C4 C7 1.407(6) .
C4 C5 1.414(7) .
C4 N2 1.455(6) .
C5 C6 1.366(5) .
C5 H5 0.9300 .
C6 C5 1.366(5) 10_557
C6 H6 0.9300 .
C7 C4 1.407(6) 10_557
C7 H7 0.9300 .
C8 N3 1.350(6) .
C8 C9 1.383(6) .
C8 H8 0.9300 .
C9 N4 1.411(6) .
C9 H9 0.9300 .
C10 N4 1.328(6) .
C10 N3 1.399(6) .
C10 H10 0.9300 .
C11 C14 1.380(5) .
C11 C12 1.400(6) .
C11 N4 1.405(6) .
C12 C13 1.374(5) .
C12 H12 0.9300 .
C13 C12 1.374(5) 10_557
C13 H13 0.9300 .
C14 C11 1.380(5) 10_557
C14 H14 0.9300 .
Cl1 Cu2 2.2233(14) .
Cu1 N1 1.963(3) .
Cu1 N3 2.083(4) .
Cu1 S1 2.2310(8) .
Cu1 S2 2.2616(13) 2_665
Cu1 Mo1 2.6403(7) .
Cu2 Cl1 2.2233(14) 2_665
Cu2 Cl1 2.2233(14) 3_565
Mo1 S2 2.1304(10) .
Mo1 S2 2.1304(11) 2_665
Mo1 S2 2.1304(10) 3_565
Mo1 S1 2.2455(19) .
Mo1 Cu1 2.6403(7) 3_565
Mo1 Cu1 2.6403(7) 2_665
O1 O1 1.110(13) 10_557
O1 H1A 0.8501 .
O1 H1B 0.8499 .
O2 H2A 0.8501 .
O2 H2B 0.8499 .
O3 H3A 0.8499 .
O3 H3B 0.8500 .
S1 Cu1 2.2310(8) 3_565
S1 Cu1 2.2310(8) 2_665
S2 Cu1 2.2616(13) 3_565
