#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026930.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_7026930
loop_
_publ_author_name
'Karmakar, Sibasree'
'Das, Oindrila'
'Ghosh, Subhamoy'
'Zangrando, Ennio'
'Johann, Mara'
'Rentschler, Eva'
'Weyhermüller, Thomas'
'Khanra, Sumit'
'Paine, Tapan Kanti'
_publ_section_title
;
 Hexanuclear copper(II) cage with
 {Cu3O···H···OCu3} core
 supported by a dicompartmental oxime ligand with m-xylyl spacer:
 synthesis, molecular structure and magnetic studies.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10920
_journal_page_last               10927
_journal_paper_doi               10.1039/c0dt00951b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C48 H75 Cu6 N12 O14, 3 (B F4), H2 O'
_chemical_formula_sum            'C48 H75 B3 Cu6 F12 N12 O15'
_chemical_formula_weight         1701.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.8313(9)
_cell_length_b                   23.8313(9)
_cell_length_c                   23.8313(9)
_cell_measurement_temperature    100(2)
_cell_volume                     13534.5(9)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'497 images at 1.0 deg. stepwise rotation in omega and phi, 15 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            118922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.6869
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.677
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0455
_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)+(0.0660P)²+38.1927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4508
_reflns_number_total             5319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00951b.txt
_cod_data_source_block           neu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_H-M      Pa-3
_cod_database_code               7026930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.296288(17) 0.237001(16) 0.186646(16) 0.02244(12) Uani 1 1 d . . .
Cu2 Cu 0.350397(17) 0.361641(17) 0.260531(17) 0.02498(13) Uani 1 1 d . . .
O1 O 0.30351(10) 0.14769(10) 0.27050(10) 0.0280(5) Uani 1 1 d . . .
N2 N 0.32388(12) 0.16783(12) 0.22226(12) 0.0242(5) Uani 1 1 d . . .
C3 C 0.36356(14) 0.14145(14) 0.19651(15) 0.0271(7) Uani 1 1 d . . .
C4 C 0.37933(15) 0.16835(15) 0.14237(15) 0.0291(7) Uani 1 1 d . . .
N5 N 0.35261(12) 0.21348(12) 0.12913(12) 0.0268(6) Uani 1 1 d . . .
C6 C 0.36340(15) 0.24403(15) 0.07627(15) 0.0301(7) Uani 1 1 d . . .
H6A H 0.3284 0.2621 0.0632 0.036 Uiso 1 1 calc R . .
H6B H 0.3759 0.2173 0.0470 0.036 Uiso 1 1 calc R . .
C7 C 0.40808(15) 0.28820(15) 0.08530(14) 0.0279(7) Uani 1 1 d . . .
C8 C 0.46003(15) 0.28570(16) 0.05912(15) 0.0307(7) Uani 1 1 d . . .
H8 H 0.4690 0.2551 0.0352 0.037 Uiso 1 1 calc R . .
C9 C 0.49932(15) 0.32868(17) 0.06810(16) 0.0343(8) Uani 1 1 d . . .
H9 H 0.5342 0.3279 0.0488 0.041 Uiso 1 1 calc R . .
C10 C 0.48773(14) 0.37207(16) 0.10462(15) 0.0307(7) Uani 1 1 d . . .
H10 H 0.5149 0.4006 0.1108 0.037 Uiso 1 1 calc R . .
C11 C 0.43618(14) 0.37416(15) 0.13261(15) 0.0282(7) Uani 1 1 d . . .
C12 C 0.39644(14) 0.33294(15) 0.12147(15) 0.0284(7) Uani 1 1 d . . .
H12 H 0.3606 0.3352 0.1388 0.034 Uiso 1 1 calc R . .
C13 C 0.42645(15) 0.41964(16) 0.17567(16) 0.0332(8) Uani 1 1 d . . .
H13A H 0.4553 0.4164 0.2054 0.040 Uiso 1 1 calc R . .
H13B H 0.4312 0.4567 0.1574 0.040 Uiso 1 1 calc R . .
N14 N 0.37068(13) 0.41724(12) 0.20165(13) 0.0285(6) Uani 1 1 d . . .
C15 C 0.33397(16) 0.45622(14) 0.19476(14) 0.0299(7) Uani 1 1 d . . .
C16 C 0.28284(17) 0.45236(15) 0.23047(15) 0.0310(7) Uani 1 1 d . . .
N17 N 0.28587(14) 0.41267(13) 0.26757(13) 0.0327(7) Uani 1 1 d . . .
O18 O 0.24357(14) 0.40520(13) 0.30367(13) 0.0501(9) Uani 1 1 d . . .
C19 C 0.38962(16) 0.08875(15) 0.21782(18) 0.0346(8) Uani 1 1 d . . .
H19A H 0.3729 0.0789 0.2541 0.052 Uiso 1 1 calc R . .
H19B H 0.4301 0.0944 0.2224 0.052 Uiso 1 1 calc R . .
H19C H 0.3830 0.0583 0.1910 0.052 Uiso 1 1 calc R . .
C20 C 0.42412(19) 0.14104(18) 0.10751(19) 0.0431(10) Uani 1 1 d . . .
H20A H 0.4301 0.1629 0.0732 0.065 Uiso 1 1 calc R . .
H20B H 0.4124 0.1029 0.0976 0.065 Uiso 1 1 calc R . .
H20C H 0.4591 0.1394 0.1290 0.065 Uiso 1 1 calc R . .
C21 C 0.3391(2) 0.50502(17) 0.15550(17) 0.0422(9) Uani 1 1 d . . .
H21A H 0.3745 0.5022 0.1347 0.063 Uiso 1 1 calc R . .
H21B H 0.3386 0.5401 0.1770 0.063 Uiso 1 1 calc R . .
H21C H 0.3076 0.5047 0.1291 0.063 Uiso 1 1 calc R . .
C22 C 0.23418(19) 0.49185(17) 0.22580(18) 0.0412(9) Uani 1 1 d . . .
H22A H 0.2055 0.4816 0.2534 0.062 Uiso 1 1 calc R . .
H22B H 0.2182 0.4895 0.1880 0.062 Uiso 1 1 calc R . .
H22C H 0.2470 0.5303 0.2329 0.062 Uiso 1 1 calc R . .
O30 O 0.25190(9) 0.25190(9) 0.25190(9) 0.0219(7) Uani 1 3 d SD . .
H35 H 0.2824(3) 0.2824(3) 0.2824(3) 0.026 Uiso 1 3 d SD . .
O40 O 0.31289(9) 0.31289(9) 0.31289(9) 0.0219(7) Uani 1 3 d SD . .
B50 B 0.5523(2) 0.2113(3) -0.0657(3) 0.053(2) Uani 0.67 1 d PD A 1
F51 F 0.5462(4) 0.2671(3) -0.0507(5) 0.079(2) Uani 0.67 1 d PD A 1
F52 F 0.5460(3) 0.2065(6) -0.1236(3) 0.0782(15) Uani 0.67 1 d PD A 1
F53 F 0.6040(2) 0.1918(3) -0.0498(3) 0.0809(19) Uani 0.67 1 d PD A 1
F54 F 0.5092(2) 0.1807(3) -0.0399(3) 0.114(2) Uani 0.67 1 d PD A 1
B50X B 0.5734(4) 0.2201(6) -0.0776(5) 0.053(2) Uani 0.33 1 d PD B 2
F51X F 0.5478(9) 0.2580(7) -0.0419(11) 0.079(2) Uani 0.33 1 d PD B 2
F52X F 0.5362(7) 0.2049(12) -0.1197(7) 0.0782(15) Uani 0.33 1 d PD B 2
F53X F 0.5891(6) 0.1728(6) -0.0476(8) 0.0809(19) Uani 0.33 1 d PD B 2
F54X F 0.6207(5) 0.2440(6) -0.1014(6) 0.114(2) Uani 0.33 1 d PD B 2
O60 O 0.2264(3) 0.1803(3) 0.1350(2) 0.115(2) Uani 1 1 d . . .
O70 O 0.4016(2) 0.4206(3) 0.3286(2) 0.0508(12) Uani 0.629(7) 1 d P . .
O70X O 0.4280(4) 0.3967(4) 0.3098(4) 0.0508(12) Uani 0.371(7) 1 d P . .
O80 O 0.4562(6) 0.5438(6) 0.0438(6) 0.262(11) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O30 Cu1 O1 93.57(7) . 5
O30 Cu1 N2 89.41(8) . .
O1 Cu1 N2 176.88(11) 5 .
O30 Cu1 N5 168.64(10) . .
O1 Cu1 N5 96.54(11) 5 .
N2 Cu1 N5 80.58(12) . .
O30 Cu1 O60 97.67(19) . .
O1 Cu1 O60 89.71(18) 5 .
N2 Cu1 O60 88.96(19) . .
N5 Cu1 O60 87.58(18) . .
O40 Cu2 O18 91.02(8) . 9
O40 Cu2 N17 87.41(9) . .
O18 Cu2 N17 169.16(16) 9 .
O40 Cu2 N14 166.39(11) . .
O18 Cu2 N14 99.41(12) 9 .
N17 Cu2 N14 80.70(13) . .
O40 Cu2 O70X 104.9(2) . .
O18 Cu2 O70X 80.1(3) 9 .
N17 Cu2 O70X 110.7(3) . .
N14 Cu2 O70X 85.7(2) . .
O40 Cu2 O70 98.46(17) . .
O18 Cu2 O70 102.07(19) 9 .
N17 Cu2 O70 88.77(18) . .
N14 Cu2 O70 87.96(15) . .
O70X Cu2 O70 22.8(3) . .
N2 O1 Cu1 113.44(18) . 9
C3 N2 O1 120.0(3) . .
C3 N2 Cu1 116.6(2) . .
O1 N2 Cu1 123.4(2) . .
N2 C3 C4 112.8(3) . .
N2 C3 C19 123.6(3) . .
C4 C3 C19 123.6(3) . .
N5 C4 C3 116.5(3) . .
N5 C4 C20 125.3(3) . .
C3 C4 C20 118.2(3) . .
C4 N5 C6 122.3(3) . .
C4 N5 Cu1 113.4(2) . .
C6 N5 Cu1 124.3(2) . .
N5 C6 C7 110.1(3) . .
C8 C7 C12 119.1(3) . .
C8 C7 C6 122.3(3) . .
C12 C7 C6 118.6(3) . .
C7 C8 C9 119.7(4) . .
C10 C9 C8 120.6(3) . .
C9 C10 C11 120.2(3) . .
C12 C11 C10 118.8(3) . .
C12 C11 C13 122.2(3) . .
C10 C11 C13 119.0(3) . .
C11 C12 C7 121.4(3) . .
N14 C13 C11 113.4(3) . .
C15 N14 C13 122.3(3) . .
C15 N14 Cu2 113.9(2) . .
C13 N14 Cu2 122.9(2) . .
N14 C15 C16 116.0(3) . .
N14 C15 C21 125.8(4) . .
C16 C15 C21 118.2(3) . .
N17 C16 C15 112.9(3) . .
N17 C16 C22 123.5(3) . .
C15 C16 C22 123.5(3) . .
C16 N17 O18 119.6(3) . .
C16 N17 Cu2 115.9(3) . .
O18 N17 Cu2 124.2(2) . .
N17 O18 Cu2 113.0(2) . 5
Cu1 O30 Cu1 113.63(9) 5 .
Cu1 O30 Cu1 113.62(9) 5 9
Cu1 O30 Cu1 113.63(9) . 9
Cu2 O40 Cu2 114.32(9) 9 .
Cu2 O40 Cu2 114.32(9) 9 5
Cu2 O40 Cu2 114.32(9) . 5
F53 B50 F51 110.3(5) . .
F53 B50 F52 110.2(5) . .
F51 B50 F52 108.8(5) . .
F53 B50 F54 111.2(5) . .
F51 B50 F54 108.0(5) . .
F52 B50 F54 108.3(5) . .
F51X B50X F54X 110.1(6) . .
F51X B50X F53X 109.5(6) . .
F54X B50X F53X 109.1(6) . .
F51X B50X F52X 109.5(6) . .
F54X B50X F52X 109.4(6) . .
F53X B50X F52X 109.3(6) . .
O70X O70 Cu2 71.2(7) . .
O70 O70X Cu2 86.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O30 1.9140(11) .
Cu1 O1 1.937(2) 5
Cu1 N2 1.967(3) .
Cu1 N5 1.999(3) .
Cu1 O60 2.473(6) .
Cu2 O40 1.9250(10) .
Cu2 O18 1.944(3) 9
Cu2 N17 1.968(3) .
Cu2 N14 1.989(3) .
Cu2 O70X 2.345(9) .
Cu2 O70 2.470(6) .
O1 N2 1.337(4) .
O1 Cu1 1.937(2) 9
N2 C3 1.291(4) .
C3 C4 1.489(5) .
C3 C19 1.490(5) .
C4 N5 1.289(5) .
C4 C20 1.501(5) .
N5 C6 1.477(4) .
C6 C7 1.513(5) .
C7 C8 1.388(5) .
C7 C12 1.399(5) .
C8 C9 1.404(6) .
C9 C10 1.379(6) .
C10 C11 1.399(5) .
C11 C12 1.390(5) .
C11 C13 1.511(5) .
C13 N14 1.467(5) .
N14 C15 1.287(5) .
C15 C16 1.489(5) .
C15 C21 1.498(5) .
C16 N17 1.297(5) .
C16 C22 1.497(5) .
N17 O18 1.337(4) .
O18 Cu2 1.944(3) 5
O30 Cu1 1.9140(11) 5
O30 Cu1 1.9141(11) 9
O40 Cu2 1.9250(10) 9
O40 Cu2 1.9252(10) 5
B50 F53 1.370(6) .
B50 F51 1.386(6) .
B50 F52 1.391(6) .
B50 F54 1.402(6) .
B50X F51X 1.382(7) .
B50X F54X 1.385(7) .
B50X F53X 1.387(7) .
B50X F52X 1.388(7) .
O70 O70X 0.960(11) .
