#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:18:14 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180256 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/42/7114214.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_7114214
loop_
_publ_author_name
'Murugesu, Muralee'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Engineering of ferrimagnetic Cu12-cluster arrays through supramolecular
 interactionsElectronic supplementary information (ESI) available: \cT vs.
 T plot for K+ salt 1b at magnetic fields of 1 and 10 kOe. See
 http://www.rsc.org/suppdata/cc/b2/b201585b/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1054
_journal_paper_doi               10.1039/b201585b
_journal_year                    2002
_chemical_formula_sum            'C90 H140 Cs2 Cu12 N6 O62'
_chemical_formula_weight         3326.38
_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                   14.7809(7)
_cell_length_b                   14.7809(7)
_cell_length_c                   31.4530(19)
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.07
_cell_measurement_theta_min      2.05
_cell_volume                     5951.1(5)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1548
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.835
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0852
_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)+(0.1146P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2302
_reflns_number_gt                1669
_reflns_number_total             3869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201585b.txt
_cod_data_source_block           cucs5
_cod_database_code               7114214
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
Cu1 Cu 0.64046(10) 0.43978(10) 0.87636(5) 0.0368(4) Uani 1 1 d .
Cu2 Cu 0.40709(10) 0.32461(11) 0.79684(5) 0.0425(4) Uani 1 1 d .
O1 O 0.6667 0.3333 0.8487(4) 0.035(3) Uani 1 3 d S
C1 C 0.6667 0.3333 0.8037(5) 0.026(4) Uani 1 3 d S
H1A H 0.5999 0.3202 0.7936 0.039 Uiso 0.33 1 calc PR
H1B H 0.6798 0.2798 0.7936 0.039 Uiso 0.33 1 calc PR
H1C H 0.7202 0.4001 0.7936 0.039 Uiso 0.33 1 calc PR
O2 O 0.3283(9) 0.2434(8) 0.7500 0.052(3) Uani 1 2 d S
C2 C 0.2530(17) 0.1351(15) 0.7500 0.073(6) Uani 1 2 d S
H2A H 0.2254 0.1139 0.7782 0.110 Uiso 0.50 1 calc PR
H2B H 0.2855 0.0960 0.7410 0.110 Uiso 0.50 1 calc PR
H2C H 0.1974 0.1222 0.7308 0.110 Uiso 0.50 1 calc PR
O3 O 0.4795(9) 0.4112(8) 0.7500 0.052(3) Uani 1 2 d S
C3 C 0.5702(15) 0.5155(14) 0.7500 0.061(5) Uani 1 2 d S
H3A H 0.5879 0.5400 0.7787 0.092 Uiso 0.50 1 calc PR
H3B H 0.5546 0.5618 0.7343 0.092 Uiso 0.50 1 calc PR
H3C H 0.6280 0.5137 0.7370 0.092 Uiso 0.50 1 calc PR
N1 N 0.6145(7) 0.5430(7) 0.9091(3) 0.041(2) Uani 1 1 d .
C4 C 0.7083(9) 0.6403(8) 0.9198(4) 0.039(3) Uani 1 1 d .
C5 C 0.7992(9) 0.6819(9) 0.8960(4) 0.043(3) Uani 1 1 d .
C6 C 0.8825(10) 0.7764(9) 0.9076(5) 0.054(3) Uani 1 1 d .
H6 H 0.9431 0.8051 0.8913 0.065 Uiso 1 1 calc R
C7 C 0.8786(12) 0.8287(10) 0.9420(6) 0.065(4) Uani 1 1 d .
H7 H 0.9369 0.8914 0.9499 0.078 Uiso 1 1 calc R
C8 C 0.7883(12) 0.7893(11) 0.9653(5) 0.059(4) Uani 1 1 d .
H8 H 0.7848 0.8259 0.9887 0.071 Uiso 1 1 calc R
C9 C 0.7038(11) 0.6965(10) 0.9541(5) 0.053(3) Uani 1 1 d .
H9 H 0.6423 0.6706 0.9697 0.064 Uiso 1 1 calc R
C10 C 0.8141(10) 0.6326(10) 0.8563(4) 0.047(3) Uani 1 1 d .
O4 O 0.7398(5) 0.5483(6) 0.8413(3) 0.0395(19) Uani 1 1 d .
O5 O 0.9020(6) 0.6774(6) 0.8399(3) 0.051(2) Uani 1 1 d .
C11 C 0.5540(11) 0.4803(10) 0.9471(5) 0.061(4) Uani 1 1 d .
H11A H 0.4949 0.4909 0.9511 0.073 Uiso 1 1 calc R
H11B H 0.5984 0.5082 0.9719 0.073 Uiso 1 1 calc R
C12 C 0.5137(10) 0.3647(10) 0.9455(4) 0.046(3) Uani 1 1 d .
O6 O 0.5447(6) 0.3333(6) 0.9144(3) 0.045(2) Uani 1 1 d .
O7 O 0.4542(8) 0.3112(7) 0.9735(3) 0.074(3) Uani 1 1 d .
C13 C 0.5490(8) 0.5696(9) 0.8829(4) 0.046(3) Uani 1 1 d .
H13A H 0.5950 0.6319 0.8668 0.055 Uiso 1 1 calc R
H13B H 0.5088 0.5877 0.9019 0.055 Uiso 1 1 calc R
C14 C 0.4727(11) 0.4873(10) 0.8515(4) 0.049(3) Uani 1 1 d .
O8 O 0.4980(6) 0.4206(6) 0.8391(3) 0.044(2) Uani 1 1 d .
O9 O 0.4001(7) 0.4949(7) 0.8395(4) 0.066(3) Uani 1 1 d .
Cs1 Cs 0.3333 0.6667 0.82770(9) 0.0988(8) Uani 1 3 d S
O31 O 0.399(4) 0.589(4) 0.7500 0.45(4) Uiso 1 2 d SD
C31 C 0.294(3) 0.496(2) 0.7500 0.109(10) Uani 1 2 d SD
O32 O 0.179(2) 0.386(2) 0.8230(10) 0.213(11) Uani 1 1 d .
C32A C 0.129(2) 0.2812(19) 0.8169(12) 0.092(10) Uani 0.67 1 d P
C32B C 0.087(4) 0.334(7) 0.809(2) 0.12(3) Uani 0.33 1 d P
O33 O 0.3333 0.6667 0.9234(10) 0.132(9) Uiso 1 3 d S
O41 O 0.2975(17) 0.4772(16) 0.9645(9) 0.193(10) Uani 1 1 d .
C41A C 0.256(3) 0.409(3) 0.9340(13) 0.068(10) Uiso 0.50 1 d P
C41B C 0.262(3) 0.374(3) 0.9412(14) 0.075(11) Uiso 0.50 1 d P
O42 O 0.0000 0.0000 0.7500 0.400 Uiso 1 6 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O4 Cu1 O6 177.0(4) . .
O4 Cu1 O1 92.2(3) . .
O6 Cu1 O1 88.9(3) . .
O4 Cu1 N1 91.0(4) . .
O6 Cu1 N1 87.7(4) . .
O1 Cu1 N1 175.3(4) . .
O4 Cu1 O8 94.7(3) . .
O6 Cu1 O8 87.8(3) . .
O1 Cu1 O8 101.9(3) . .
N1 Cu1 O8 81.1(3) . .
O4 Cu1 O6 85.7(3) . 3_665
O6 Cu1 O6 91.8(4) . 3_665
O1 Cu1 O6 76.5(3) . 3_665
N1 Cu1 O6 100.4(3) . 3_665
O8 Cu1 O6 178.4(3) . 3_665
O2 Cu2 O3 77.5(4) . .
O2 Cu2 O8 172.6(4) . .
O3 Cu2 O8 95.1(4) . .
O2 Cu2 O5 95.9(4) . 2_655
O3 Cu2 O5 173.4(4) . 2_655
O8 Cu2 O5 91.5(4) . 2_655
O2 Cu2 Cu2 38.8(2) . 10_557
O3 Cu2 Cu2 38.9(3) . 10_557
O8 Cu2 Cu2 133.9(3) . 10_557
O5 Cu2 Cu2 134.5(3) 2_655 10_557
C1 O1 Cu1 115.9(3) . 3_665
C1 O1 Cu1 115.9(3) . 2_655
Cu1 O1 Cu1 102.4(4) 3_665 2_655
C1 O1 Cu1 115.9(3) . .
Cu1 O1 Cu1 102.4(4) 3_665 .
Cu1 O1 Cu1 102.4(4) 2_655 .
C2 O2 Cu2 127.0(4) . .
C2 O2 Cu2 127.0(4) . 10_557
Cu2 O2 Cu2 102.5(5) . 10_557
C3 O3 Cu2 128.9(3) . 10_557
C3 O3 Cu2 128.9(3) . .
Cu2 O3 Cu2 102.2(5) 10_557 .
C4 N1 C13 107.2(8) . .
C4 N1 C11 114.0(10) . .
C13 N1 C11 110.1(10) . .
C4 N1 Cu1 114.6(7) . .
C13 N1 Cu1 108.3(8) . .
C11 N1 Cu1 102.5(7) . .
C9 C4 C5 118.9(11) . .
C9 C4 N1 117.7(11) . .
C5 C4 N1 123.3(11) . .
C6 C5 C4 119.0(11) . .
C6 C5 C10 116.0(11) . .
C4 C5 C10 125.0(11) . .
C7 C6 C5 121.6(13) . .
C6 C7 C8 119.8(13) . .
C9 C8 C7 119.8(13) . .
C8 C9 C4 120.8(13) . .
O5 C10 O4 122.1(12) . .
O5 C10 C5 116.8(11) . .
O4 C10 C5 121.1(11) . .
C10 O4 Cu1 122.6(8) . .
C10 O5 Cu2 112.2(8) . 3_665
N1 C11 C12 116.9(11) . .
O7 C12 O6 126.9(12) . .
O7 C12 C11 117.5(12) . .
O6 C12 C11 115.6(11) . .
C12 O6 Cu1 115.9(7) . .
C12 O6 Cu1 152.3(8) . 2_655
Cu1 O6 Cu1 91.5(3) . 2_655
N1 C13 C14 118.1(10) . .
O9 C14 O8 126.7(13) . .
O9 C14 C13 117.9(11) . .
O8 C14 C13 115.2(11) . .
C14 O8 Cu2 114.6(8) . .
C14 O8 Cu1 110.6(8) . .
Cu2 O8 Cu1 134.7(4) . .
C14 O9 Cs1 139.9(9) . .
O33 Cs1 O31 143.0(12) . 3_565
O33 Cs1 O31 143.0(12) . 2_665
O31 Cs1 O31 62.9(19) 3_565 2_665
O33 Cs1 O31 143.0(12) . .
O31 Cs1 O31 62.9(19) 3_565 .
O31 Cs1 O31 62.9(19) 2_665 .
O33 Cs1 O9 83.3(2) . 2_665
O31 Cs1 O9 119.3(9) 3_565 2_665
O31 Cs1 O9 60.5(12) 2_665 2_665
O31 Cs1 O9 106.4(8) . 2_665
O33 Cs1 O9 83.3(2) . 3_565
O31 Cs1 O9 60.5(12) 3_565 3_565
O31 Cs1 O9 106.4(8) 2_665 3_565
O31 Cs1 O9 119.3(9) . 3_565
O9 Cs1 O9 118.66(9) 2_665 3_565
O33 Cs1 O9 83.3(2) . .
O31 Cs1 O9 106.4(8) 3_565 .
O31 Cs1 O9 119.3(9) 2_665 .
O31 Cs1 O9 60.5(12) . .
O9 Cs1 O9 118.66(9) 2_665 .
O9 Cs1 O9 118.66(9) 3_565 .
O33 Cs1 C31 136.9(3) . 3_565
O31 Cs1 C31 26.1(4) 3_565 3_565
O31 Cs1 C31 49.1(8) 2_665 3_565
O31 Cs1 C31 78.7(11) . 3_565
O9 Cs1 C31 95.9(6) 2_665 3_565
O9 Cs1 C31 59.2(4) 3_565 3_565
O9 Cs1 C31 131.6(6) . 3_565
O33 Cs1 C31 136.9(4) . 2_665
O31 Cs1 C31 78.7(12) 3_565 2_665
O31 Cs1 C31 26.1(4) 2_665 2_665
O31 Cs1 C31 49.1(8) . 2_665
O9 Cs1 C31 59.2(4) 2_665 2_665
O9 Cs1 C31 131.6(6) 3_565 2_665
O9 Cs1 C31 95.9(6) . 2_665
C31 Cs1 C31 72.6(5) 3_565 2_665
O33 Cs1 C31 136.9(3) . .
O31 Cs1 C31 49.1(8) 3_565 .
O31 Cs1 C31 78.7(11) 2_665 .
O31 Cs1 C31 26.1(4) . .
O9 Cs1 C31 131.6(6) 2_665 .
O9 Cs1 C31 95.9(6) 3_565 .
O9 Cs1 C31 59.2(4) . .
C31 Cs1 C31 72.6(5) 3_565 .
C31 Cs1 C31 72.6(5) 2_665 .
O33 Cs1 O32 92.3(5) . 3_565
O31 Cs1 O32 70.8(10) 3_565 3_565
O31 Cs1 O32 70.2(9) 2_665 3_565
O31 Cs1 O32 124.7(13) . 3_565
O9 Cs1 O32 71.4(4) 2_665 3_565
O9 Cs1 O32 49.8(4) 3_565 3_565
O9 Cs1 O32 168.3(4) . 3_565
C31 Cs1 O32 48.0(7) 3_565 3_565
C31 Cs1 O32 94.7(7) 2_665 3_565
C31 Cs1 O32 119.9(7) . 3_565
O33 Cs1 O32 92.3(5) . .
O31 Cs1 O32 70.2(9) 3_565 .
O31 Cs1 O32 124.7(13) 2_665 .
O31 Cs1 O32 70.8(10) . .
O9 Cs1 O32 168.3(4) 2_665 .
O9 Cs1 O32 71.4(4) 3_565 .
O9 Cs1 O32 49.8(4) . .
C31 Cs1 O32 94.7(7) 3_565 .
C31 Cs1 O32 119.9(7) 2_665 .
C31 Cs1 O32 48.0(7) . .
O32 Cs1 O32 119.83(8) 3_565 .
C31 O31 Cs1 88(2) . .
C31 O31 Cs1 88(2) . 10_557
Cs1 O31 Cs1 106(2) . 10_557
O31 C31 Cs1 66(2) . .
O31 C31 Cs1 66(2) . 10_557
Cs1 C31 Cs1 93.8(7) . 10_557
C32B O32 C32A 57(4) . .
C32B O32 Cs1 126(5) . .
C32A O32 Cs1 172(2) . .
C32B C32A O32 58(3) . .
C32A C32B O32 65(3) . .
C41A O41 C41B 23(2) . .
C41B C41A O41 100(7) . .
C41A C41B O41 57(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.895(8) .
Cu1 O6 1.920(8) .
Cu1 O1 1.999(5) .
Cu1 N1 2.031(10) .
Cu1 O8 2.301(8) .
Cu1 O6 2.404(8) 3_665
Cu2 O2 1.889(7) .
Cu2 O3 1.893(7) .
Cu2 O8 1.918(9) .
Cu2 O5 1.932(9) 2_655
Cu2 Cu2 2.947(3) 10_557
O1 C1 1.41(2) .
O1 Cu1 1.999(6) 3_665
O1 Cu1 1.999(6) 2_655
O2 C2 1.42(2) .
O2 Cu2 1.889(6) 10_557
O3 C3 1.45(2) .
O3 Cu2 1.893(7) 10_557
N1 C4 1.452(15) .
N1 C13 1.467(15) .
N1 C11 1.501(16) .
C4 C9 1.384(18) .
C4 C5 1.385(17) .
C5 C6 1.371(17) .
C5 C10 1.516(18) .
C6 C7 1.35(2) .
C7 C8 1.37(2) .
C8 C9 1.361(18) .
C10 O5 1.237(15) .
C10 O4 1.270(14) .
O5 Cu2 1.932(9) 3_665
C11 C12 1.503(18) .
C12 O7 1.217(15) .
C12 O6 1.262(15) .
O6 Cu1 2.404(8) 2_655
C13 C14 1.534(18) .
C14 O9 1.196(14) .
C14 O8 1.277(14) .
O9 Cs1 3.172(9) .
Cs1 O33 3.01(3) .
Cs1 O31 3.06(5) 3_565
Cs1 O31 3.06(5) 2_665
Cs1 O31 3.06(5) .
Cs1 O9 3.172(9) 2_665
Cs1 O9 3.172(9) 3_565
Cs1 C31 3.348(19) 3_565
Cs1 C31 3.348(19) 2_665
Cs1 C31 3.348(19) .
Cs1 O32 3.61(3) 3_565
Cs1 O32 3.61(3) .
O31 C31 1.47(2) .
O31 Cs1 3.06(5) 10_557
C31 Cs1 3.348(19) 10_557
O32 C32B 1.26(5) .
O32 C32A 1.35(3) .
C32A C32B 1.25(8) .
O41 C41A 1.30(4) .
O41 C41B 1.53(4) .
C41A C41B 0.62(4) .
