#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/02/7210226.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_7210226
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 H76 Cl3 Cu7 N24 O8 S8 W2'
_chemical_formula_sum            'C72 H76 Cl3 Cu7 N24 O8 S8 W2'
_chemical_formula_weight         2580.88
_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                   16.9317(8)
_cell_length_b                   16.9317(8)
_cell_length_c                   22.0782(19)
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.609
_cell_measurement_theta_min      2.308
_cell_volume                     5481.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29504
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    3.698
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0480
_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)+(0.0436P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                2798
_reflns_number_total             3692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40542g.txt
_cod_data_source_block           80319bm
_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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 63/m '
_cod_database_code               7210226
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 0.2531(4) 0.3525(4) 0.5444(3) 0.0534(16) Uani 1 1 d .
H1 H 0.2304 0.3366 0.5052 0.064 Uiso 1 1 calc R
C2 C 0.2795(4) 0.3018(4) 0.5847(3) 0.0550(16) Uani 1 1 d .
H2 H 0.2788 0.2478 0.5755 0.066 Uiso 1 1 calc R
C3 C 0.2968(4) 0.4235(5) 0.6328(4) 0.0609(18) Uani 1 1 d .
H3 H 0.3087 0.4652 0.6637 0.073 Uiso 1 1 calc R
C4 C 0.3247(4) 0.3164(4) 0.6938(3) 0.0533(15) Uani 1 1 d .
C5 C 0.3759(4) 0.2711(4) 0.6953(4) 0.0630(19) Uani 1 1 d .
H5 H 0.3931 0.2548 0.6595 0.076 Uiso 1 1 calc R
C6 C 0.3996(6) 0.2517(5) 0.7500 0.054(2) Uani 1 2 d S
H6 H 0.4344 0.2232 0.7500 0.064 Uiso 1 2 calc SR
C7 C 0.3029(6) 0.3405(6) 0.7500 0.057(2) Uani 1 2 d S
H7 H 0.2727 0.3738 0.7500 0.069 Uiso 1 2 calc SR
C8 C 0.0287(4) 0.4154(4) 0.5465(3) 0.0595(18) Uani 1 1 d .
H8 H 0.0204 0.3954 0.5066 0.071 Uiso 1 1 calc R
C9 C -0.0418(4) 0.3959(4) 0.5879(3) 0.0523(15) Uani 1 1 d .
H9 H -0.1043 0.3620 0.5811 0.063 Uiso 1 1 calc R
C10 C 0.0945(4) 0.4832(4) 0.6337(3) 0.0606(18) Uani 1 1 d .
H10 H 0.1386 0.5175 0.6625 0.073 Uiso 1 1 calc R
C11 C -0.0423(4) 0.4336(5) 0.6965(3) 0.0642(19) Uani 1 1 d .
C12 C -0.1359(4) 0.4025(4) 0.6964(3) 0.0492(14) Uani 1 1 d .
H12 H -0.1670 0.3907 0.6598 0.059 Uiso 1 1 calc R
C13 C -0.1824(6) 0.3893(6) 0.7500 0.060(2) Uani 1 2 d S
H13 H -0.2440 0.3719 0.7500 0.072 Uiso 1 2 calc SR
C14 C 0.0043(6) 0.4480(6) 0.7500 0.052(2) Uani 1 2 d S
H14 H 0.0662 0.4673 0.7500 0.063 Uiso 1 2 calc SR
Cl1 Cl 0.48525(13) 0.72940(13) 0.7500 0.0476(5) Uani 1 2 d S
Cu1 Cu 0.24296(4) 0.52049(4) 0.54243(3) 0.03628(16) Uani 1 1 d .
Cu2 Cu 0.3333 0.6667 0.7500 0.0393(4) Uani 1 6 d S
N1 N 0.2690(4) 0.4295(3) 0.5766(2) 0.0533(13) Uani 1 1 d .
N2 N 0.3051(3) 0.3469(3) 0.6379(3) 0.0505(12) Uani 1 1 d .
N3 N 0.1103(3) 0.4676(4) 0.5737(3) 0.0633(16) Uani 1 1 d .
N4 N 0.0032(3) 0.4389(4) 0.6417(3) 0.0603(14) Uani 1 1 d .
O1 O 1.0018(5) 0.2060(6) 0.7257(4) 0.070(3) Uani 0.50 1 d P
H1A H 0.9739 0.1482 0.7231 0.084 Uiso 0.50 1 d PR
H1C H 0.9637 0.2246 0.7224 0.084 Uiso 0.50 1 d PR
O2 O 0.9622(6) 0.0871(6) 0.5457(4) 0.059(2) Uani 0.50 1 d P
H2B H 0.9558 0.0650 0.5103 0.071 Uiso 0.50 1 d PR
H2C H 1.0105 0.1390 0.5471 0.071 Uiso 0.50 1 d PR
O3 O 1.0000 0.0000 0.8696(3) 0.0509(17) Uani 1 3 d S
H3B H 1.0115 0.0523 0.8818 0.061 Uiso 0.33 1 d PR
H3C H 0.9574 -0.0198 0.8435 0.061 Uiso 0.33 1 d PR
S1 S 0.3333 0.6667 0.57365(11) 0.0381(5) Uani 1 3 d S
S2 S 0.27808(9) 0.75017(9) 0.43984(6) 0.0359(3) Uani 1 1 d .
W1 W 0.3333 0.6667 0.471144(17) 0.03265(12) 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'
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'
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 C2 105.6(6) . .
N1 C1 H1 127.2 . .
C2 C1 H1 127.2 . .
N2 C2 C1 107.8(6) . .
N2 C2 H2 126.1 . .
C1 C2 H2 126.1 . .
N1 C3 N2 110.6(6) . .
N1 C3 H3 124.7 . .
N2 C3 H3 124.7 . .
C7 C4 C5 117.2(7) . .
C7 C4 N2 120.6(7) . .
C5 C4 N2 121.8(6) . .
C6 C5 C4 118.9(7) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C5 124.7(10) . 10_557
C5 C6 H6 117.7 . .
C5 C6 H6 117.7 10_557 .
C4 C7 C4 122.9(9) . 10_557
C4 C7 H7 118.6 . .
C4 C7 H7 118.6 10_557 .
N3 C8 C9 109.6(6) . .
N3 C8 H8 125.2 . .
C9 C8 H8 125.2 . .
N4 C9 C8 104.6(5) . .
N4 C9 H9 127.7 . .
C8 C9 H9 127.7 . .
N4 C10 N3 107.0(6) . .
N4 C10 H10 126.5 . .
N3 C10 H10 126.5 . .
C14 C11 C12 120.7(7) . .
C14 C11 N4 118.7(6) . .
C12 C11 N4 120.1(6) . .
C13 C12 C11 120.6(6) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C12 118.6(8) . 10_557
C12 C13 H13 120.7 . .
C12 C13 H13 120.7 10_557 .
C11 C14 C11 118.8(9) . 10_557
C11 C14 H14 120.6 . .
C11 C14 H14 120.6 10_557 .
N1 Cu1 N3 98.8(2) . .
N1 Cu1 S2 113.81(17) . 2_665
N3 Cu1 S2 111.74(17) . 2_665
N1 Cu1 S1 116.59(18) . .
N3 Cu1 S1 111.31(15) . .
S2 Cu1 S1 104.77(7) 2_665 .
N1 Cu1 W1 134.96(16) . .
N3 Cu1 W1 126.14(18) . .
S2 Cu1 W1 51.06(4) 2_665 .
S1 Cu1 W1 53.71(6) . .
Cl1 Cu2 Cl1 120.0 2_665 3_565
Cl1 Cu2 Cl1 120.000(1) 2_665 .
Cl1 Cu2 Cl1 120.0 3_565 .
C3 N1 C1 108.1(5) . .
C3 N1 Cu1 129.8(5) . .
C1 N1 Cu1 121.9(4) . .
C2 N2 C3 107.8(6) . .
C2 N2 C4 127.6(5) . .
C3 N2 C4 123.9(6) . .
C8 N3 C10 108.3(5) . .
C8 N3 Cu1 131.7(5) . .
C10 N3 Cu1 120.0(4) . .
C10 N4 C9 110.5(6) . .
C10 N4 C11 125.7(6) . .
C9 N4 C11 123.8(5) . .
O1 O1 H1A 93.8 10_557 .
O1 O1 H1C 94.9 10_557 .
H1A O1 H1C 109.5 . .
H2B O2 H2C 109.5 . .
H3B O3 H3C 109.5 . .
W1 S1 Cu1 72.33(6) . 3_565
W1 S1 Cu1 72.33(6) . .
Cu1 S1 Cu1 111.21(6) 3_565 .
W1 S1 Cu1 72.33(6) . 2_665
Cu1 S1 Cu1 111.21(6) 3_565 2_665
Cu1 S1 Cu1 111.21(6) . 2_665
W1 S2 Cu1 74.25(4) . 3_565
S2 W1 S2 110.29(3) . 2_665
S2 W1 S2 110.29(3) . 3_565
S2 W1 S2 110.29(3) 2_665 3_565
S2 W1 S1 108.64(4) . .
S2 W1 S1 108.64(4) 2_665 .
S2 W1 S1 108.64(4) 3_565 .
S2 W1 Cu1 54.69(4) . 3_565
S2 W1 Cu1 125.70(4) 2_665 3_565
S2 W1 Cu1 123.97(4) 3_565 3_565
S1 W1 Cu1 53.964(16) . 3_565
S2 W1 Cu1 123.97(4) . .
S2 W1 Cu1 54.69(4) 2_665 .
S2 W1 Cu1 125.70(4) 3_565 .
S1 W1 Cu1 53.964(16) . .
Cu1 W1 Cu1 88.90(2) 3_565 .
S2 W1 Cu1 125.70(4) . 2_665
S2 W1 Cu1 123.97(4) 2_665 2_665
S2 W1 Cu1 54.69(4) 3_565 2_665
S1 W1 Cu1 53.964(16) . 2_665
Cu1 W1 Cu1 88.90(2) 3_565 2_665
Cu1 W1 Cu1 88.90(2) . 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 1.390(8) .
C1 C2 1.453(9) .
C1 H1 0.9300 .
C2 N2 1.349(9) .
C2 H2 0.9300 .
C3 N1 1.349(9) .
C3 N2 1.377(8) .
C3 H3 0.9300 .
C4 C7 1.412(8) .
C4 C5 1.417(10) .
C4 N2 1.440(8) .
C5 C6 1.364(8) .
C5 H5 0.9300 .
C6 C5 1.364(8) 10_557
C6 H6 0.9300 .
C7 C4 1.412(8) 10_557
C7 H7 0.9300 .
C8 N3 1.353(8) .
C8 C9 1.404(9) .
C8 H8 0.9300 .
C9 N4 1.402(8) .
C9 H9 0.9300 .
C10 N4 1.352(8) .
C10 N3 1.401(9) .
C10 H10 0.9300 .
C11 C14 1.373(8) .
C11 C12 1.399(9) .
C11 N4 1.413(9) .
C12 C13 1.377(8) .
C12 H12 0.9300 .
C13 C12 1.377(8) 10_557
C13 H13 0.9300 .
C14 C11 1.373(8) 10_557
C14 H14 0.9300 .
Cl1 Cu2 2.2388(19) .
Cu1 N1 1.952(5) .
Cu1 N3 2.076(5) .
Cu1 S2 2.2683(14) 2_665
Cu1 S1 2.2705(10) .
Cu1 W1 2.6753(7) .
Cu2 Cl1 2.2388(19) 2_665
Cu2 Cl1 2.239(2) 3_565
O1 O1 1.075(18) 10_557
O1 H1A 0.8499 .
O1 H1C 0.8500 .
O2 H2B 0.8500 .
O2 H2C 0.8501 .
O3 H3B 0.8500 .
O3 H3C 0.8500 .
S1 W1 2.263(2) .
S1 Cu1 2.2705(10) 3_565
S1 Cu1 2.2705(10) 2_665
S2 W1 2.1622(13) .
S2 Cu1 2.2684(14) 3_565
W1 S2 2.1622(13) 2_665
W1 S2 2.1622(13) 3_565
W1 Cu1 2.6753(7) 3_565
W1 Cu1 2.6753(7) 2_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2B O2 0.85 2.01 2.756(14) 145.9 9_546
O2 H2B O2 0.85 2.29 2.756(14) 114.8 8_666
O3 H3B O2 0.85 2.02 2.651(11) 129.9 10_557
