#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:21:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179891 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018706.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_7018706
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Abrahams, Carmel T.'
'Haywood, Marissa G.'
'Hudson, Timothy A.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Robson, Richard'
_publ_section_title
;
 3d-Metal derivatives of the [Cu(I)(SO(3))(4)](7-) ion: structure and
 magnetism.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4091
_journal_page_last               4099
_journal_paper_doi               10.1039/c2dt12337a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C40 H42 Cu5 N9 O20 S4'
_chemical_formula_weight         1414.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            4
_cell_length_a                   25.2401(10)
_cell_length_b                   25.2401(10)
_cell_length_c                   7.4556(3)
_cell_measurement_reflns_used    1781
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.37
_cell_measurement_theta_min      3.49
_cell_volume                     4749.7(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5564
_diffrn_reflns_theta_full        69.94
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    4.926
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2207
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0570
_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)+(0.0752P)²+16.4145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                1673
_reflns_number_total             2207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12337a.txt
_cod_data_source_block           cta343e2final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7018706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.5000 0.7500 0.1250 0.0310(4) Uani 1 4 d S . .
Cu2 Cu 0.63668(3) 0.75256(4) -0.07268(10) 0.0433(3) Uani 1 1 d . . .
O1 O 0.59905(17) 0.80025(18) -0.2424(5) 0.0426(10) Uani 1 1 d D A .
H1O H 0.5684(12) 0.809(3) -0.211(10) 0.064 Uiso 1 1 d D . .
H2O H 0.597(3) 0.783(3) -0.339(6) 0.064 Uiso 1 1 d D . .
S1 S 0.53476(5) 0.68280(5) -0.03502(17) 0.0338(3) Uani 1 1 d . . .
O2 O 0.54540(18) 0.63707(15) 0.0869(5) 0.0431(10) Uani 1 1 d . A .
O3 O 0.50028(16) 0.66314(16) -0.1856(5) 0.0408(9) Uani 1 1 d . A .
O4 O 0.58787(15) 0.69521(16) -0.1236(5) 0.0379(9) Uani 1 1 d . A .
N1A N 0.7035(3) 0.7993(5) -0.0988(10) 0.0375(17) Uani 0.75 1 d P A 1
N2A N 0.6893(3) 0.7077(4) 0.0399(10) 0.040(2) Uani 0.75 1 d P A 1
C1A C 0.7076(4) 0.8477(5) -0.1732(11) 0.040(2) Uani 0.75 1 d P A 1
H1A H 0.6762 0.8647 -0.2134 0.048 Uiso 0.75 1 calc PR A 1
C2A C 0.7548(4) 0.8739(5) -0.1939(12) 0.047(2) Uani 0.75 1 d P A 1
H2A H 0.7560 0.9083 -0.2454 0.056 Uiso 0.75 1 calc PR A 1
C3A C 0.8003(5) 0.8490(5) -0.1383(14) 0.053(2) Uani 0.75 1 d P A 1
H3A H 0.8336 0.8657 -0.1550 0.064 Uiso 0.75 1 calc PR A 1
C4A C 0.7977(4) 0.7993(6) -0.0577(14) 0.044(2) Uani 0.75 1 d P A 1
H4A H 0.8288 0.7821 -0.0157 0.053 Uiso 0.75 1 calc PR A 1
C5A C 0.7481(3) 0.7757(5) -0.0406(11) 0.038(2) Uani 0.75 1 d P A 1
C6A C 0.7393(3) 0.7234(6) 0.0383(11) 0.0348(18) Uani 0.75 1 d P A 1
C7A C 0.7799(4) 0.6917(5) 0.1063(12) 0.050(2) Uani 0.75 1 d P A 1
H7A H 0.8155 0.7039 0.1054 0.060 Uiso 0.75 1 calc PR A 1
C8A C 0.7677(4) 0.6428(6) 0.1744(13) 0.046(2) Uani 0.75 1 d P A 1
H8A H 0.7951 0.6208 0.2197 0.055 Uiso 0.75 1 calc PR A 1
C9A C 0.7158(5) 0.6253(4) 0.1775(12) 0.049(2) Uani 0.75 1 d P A 1
H9A H 0.7069 0.5914 0.2243 0.059 Uiso 0.75 1 calc PR A 1
C10A C 0.6772(5) 0.6591(6) 0.1096(14) 0.043(2) Uani 0.75 1 d P A 1
H10A H 0.6412 0.6481 0.1118 0.051 Uiso 0.75 1 calc PR A 1
N1B N 0.7071(10) 0.7783(9) -0.081(3) 0.027(6) Uiso 0.25 1 d P A 2
N2B N 0.6835(9) 0.6884(11) 0.057(3) 0.012(5) Uiso 0.25 1 d P A 2
C1B C 0.7119(11) 0.8247(16) -0.147(4) 0.028(7) Uiso 0.25 1 d P A 2
H1B H 0.6816 0.8428 -0.1919 0.033 Uiso 0.25 1 calc PR A 2
C2B C 0.7663(14) 0.8511(11) -0.156(4) 0.035(6) Uiso 0.25 1 d P A 2
H2B H 0.7716 0.8853 -0.2059 0.042 Uiso 0.25 1 calc PR A 2
C3B C 0.8040(15) 0.8234(17) -0.090(5) 0.040(9) Uiso 0.25 1 d P A 2
H3B H 0.8384 0.8386 -0.0936 0.048 Uiso 0.25 1 calc PR A 2
C4B C 0.7998(10) 0.7748(11) -0.016(3) 0.033(6) Uiso 0.25 1 d P A 2
H4B H 0.8299 0.7566 0.0283 0.039 Uiso 0.25 1 calc PR A 2
C5B C 0.7474(11) 0.7516(15) -0.008(4) 0.025(6) Uiso 0.25 1 d P A 2
C6B C 0.7364(10) 0.7006(10) 0.063(3) 0.023(6) Uiso 0.25 1 d P A 2
C7B C 0.7724(11) 0.6684(13) 0.142(4) 0.021(6) Uiso 0.25 1 d P A 2
H7B H 0.8082 0.6793 0.1532 0.025 Uiso 0.25 1 calc PR A 2
C8B C 0.7562(12) 0.6195(11) 0.204(4) 0.034(6) Uiso 0.25 1 d P A 2
H8B H 0.7816 0.5957 0.2531 0.040 Uiso 0.25 1 calc PR A 2
C9B C 0.7025(11) 0.6047(11) 0.197(4) 0.035(7) Uiso 0.25 1 d P A 2
H9B H 0.6906 0.5714 0.2406 0.042 Uiso 0.25 1 calc PR A 2
C10B C 0.6671(12) 0.6415(12) 0.121(4) 0.029(7) Uiso 0.25 1 d P A 2
H10B H 0.6305 0.6330 0.1152 0.035 Uiso 0.25 1 calc PR A 2
N3 N 0.7580(15) 0.9941(13) -0.078(8) 0.176(12) Uiso 0.25 1 d PD B 3
O5 O 0.7515(14) 1.0050(15) 0.088(10) 0.096(9) Uiso 0.25 1 d PD B 3
O6 O 0.7168(11) 0.9944(11) -0.178(4) 0.083(7) Uiso 0.25 1 d PD B 3
O7 O 0.804(2) 0.9835(18) -0.142(6) 0.161(16) Uiso 0.25 1 d PD B 3
O8 O 0.749(3) 0.994(2) -0.293(18) 0.176(12) Uiso 0.25 1 d P C 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
S1 Cu1 S1 106.30(3) 15_565 .
S1 Cu1 S1 116.01(7) 15_565 12_766
S1 Cu1 S1 106.30(3) . 12_766
S1 Cu1 S1 106.30(3) 15_565 6_564
S1 Cu1 S1 116.01(7) . 6_564
S1 Cu1 S1 106.30(3) 12_766 6_564
N1B Cu2 N2A 64.6(8) . .
N1B Cu2 O4 147.8(7) . .
N2A Cu2 O4 94.8(3) . .
N1B Cu2 O1 102.8(8) . .
N2A Cu2 O1 163.3(3) . .
O4 Cu2 O1 91.37(17) . .
N1B Cu2 N1A 15.3(6) . .
N2A Cu2 N1A 79.4(4) . .
O4 Cu2 N1A 157.9(2) . .
O1 Cu2 N1A 89.1(3) . .
N1B Cu2 O2 96.6(7) . 12_766
N2A Cu2 O2 97.5(3) . 12_766
O4 Cu2 O2 111.01(16) . 12_766
O1 Cu2 O2 94.74(17) . 12_766
N1A Cu2 O2 91.0(2) . 12_766
N1B Cu2 N2B 76.4(10) . .
N2A Cu2 N2B 12.1(6) . .
O4 Cu2 N2B 83.0(6) . .
O1 Cu2 N2B 166.0(6) . .
N1A Cu2 N2B 91.3(7) . .
O2 Cu2 N2B 99.2(5) 12_766 .
O2 S1 O3 107.6(2) . .
O2 S1 O4 105.3(2) . .
O3 S1 O4 104.7(2) . .
O2 S1 Cu1 109.26(16) . .
O3 S1 Cu1 114.73(17) . .
O4 S1 Cu1 114.62(17) . .
S1 O2 Cu2 128.5(3) . 15_565
S1 O4 Cu2 128.8(2) . .
C5A N1A C1A 118.1(10) . .
C5A N1A Cu2 113.5(9) . .
C1A N1A Cu2 128.3(6) . .
C6A N2A C10A 119.1(10) . .
C6A N2A Cu2 118.3(8) . .
C10A N2A Cu2 122.5(7) . .
N1A C1A C2A 123.4(11) . .
C1A C2A C3A 118.2(11) . .
C2A C3A C4A 120.3(10) . .
C3A C4A C5A 117.8(10) . .
N1A C5A C4A 122.2(11) . .
N1A C5A C6A 113.7(9) . .
C4A C5A C6A 124.1(10) . .
N2A C6A C7A 121.7(13) . .
N2A C6A C5A 114.8(8) . .
C7A C6A C5A 123.5(10) . .
C8A C7A C6A 119.2(11) . .
C7A C8A C9A 120.5(10) . .
C8A C9A C10A 117.5(12) . .
N2A C10A C9A 122.2(11) . .
C1B N1B C5B 123(3) . .
C1B N1B Cu2 115(2) . .
C5B N1B Cu2 122(2) . .
C10B N2B C6B 119(3) . .
C10B N2B Cu2 129(2) . .
C6B N2B Cu2 111.7(19) . .
N1B C1B C2B 120(3) . .
C3B C2B C1B 114(3) . .
C2B C3B C4B 127(4) . .
C3B C4B C5B 117(3) . .
N1B C5B C6B 117(3) . .
N1B C5B C4B 118(3) . .
C6B C5B C4B 124(3) . .
C7B C6B N2B 122(3) . .
C7B C6B C5B 125(3) . .
N2B C6B C5B 112(3) . .
C6B C7B C8B 119(3) . .
C7B C8B C9B 120(3) . .
C10B C9B C8B 117(3) . .
N2B C10B C9B 122(3) . .
O5 N3 O5 153(6) 4_464 .
O5 N3 O7 77(6) 4_464 .
O5 N3 O7 121(4) . .
O5 N3 O6 48(4) 4_464 .
O5 N3 O6 117(4) . .
O7 N3 O6 121(5) . .
O5 N3 O6 157(5) 4_464 3_655
O5 N3 O6 44(2) . 3_655
O7 N3 O6 104(3) . 3_655
O6 N3 O6 117(3) . 3_655
O5 N3 N3 12(4) 4_464 4_464
O5 N3 N3 159(3) . 4_464
O7 N3 N3 78(4) . 4_464
O6 N3 N3 44(2) . 4_464
O6 N3 N3 144(3) 3_655 4_464
O5 N3 N3 158(6) 4_464 3_655
O5 N3 N3 6(2) . 3_655
O7 N3 N3 115(4) . 3_655
O6 N3 N3 123(3) . 3_655
O6 N3 N3 42.3(13) 3_655 3_655
N3 N3 N3 165(2) 4_464 3_655
N3 O5 O6 103(5) 3_655 3_655
N3 O5 N3 162(6) 3_655 .
O6 O5 N3 70(5) 3_655 .
N3 O5 O7 74(6) 3_655 3_655
O6 O5 O7 157(5) 3_655 3_655
N3 O5 O7 106(4) . 3_655
O5 O6 N3 29(3) 4_464 .
O5 O6 N3 66(3) 4_464 4_464
N3 O6 N3 94(2) . 4_464
N3 O7 O5 28.7(19) . 4_464
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.2517(13) 15_565
Cu1 S1 2.2517(13) .
Cu1 S1 2.2517(13) 12_766
Cu1 S1 2.2517(13) 6_564
Cu2 N1B 1.89(3) .
Cu2 N2A 1.937(9) .
Cu2 O4 1.938(4) .
Cu2 O1 1.988(4) .
Cu2 N1A 2.067(11) .
Cu2 O2 2.149(4) 12_766
Cu2 N2B 2.22(3) .
S1 O2 1.493(4) .
S1 O3 1.504(4) .
S1 O4 1.527(4) .
O2 Cu2 2.149(4) 15_565
N1A C5A 1.346(13) .
N1A C1A 1.347(13) .
N2A C6A 1.323(13) .
N2A C10A 1.366(14) .
C1A C2A 1.370(12) .
C2A C3A 1.372(16) .
C3A C4A 1.391(16) .
C4A C5A 1.394(14) .
C5A C6A 1.461(14) .
C6A C7A 1.395(14) .
C7A C8A 1.369(15) .
C8A C9A 1.382(16) .
C9A C10A 1.392(14) .
N1B C1B 1.28(4) .
N1B C5B 1.33(4) .
N2B C10B 1.34(3) .
N2B C6B 1.37(4) .
C1B C2B 1.53(4) .
C2B C3B 1.28(5) .
C3B C4B 1.35(4) .
C4B C5B 1.45(4) .
C5B C6B 1.42(4) .
C6B C7B 1.35(4) .
C7B C8B 1.38(4) .
C8B C9B 1.41(4) .
C9B C10B 1.41(4) .
N3 O5 0.64(4) 4_464
N3 O5 1.28(3) .
N3 O7 1.28(3) .
N3 O6 1.28(3) .
N3 O6 1.31(5) 3_655
N3 N3 1.897(10) 4_464
N3 N3 1.897(10) 3_655
O5 N3 0.64(4) 3_655
O5 O6 0.98(4) 3_655
O5 O7 1.30(6) 3_655
O6 O5 0.98(4) 4_464
O6 N3 1.31(5) 4_464
O7 O5 1.30(6) 4_464
