#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:34:00 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125487.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_7125487
loop_
_publ_author_name
'Blake, A. J.'
'Brett, M. T.'
'Champness, N. R.'
'Khlobystov, A. N.'
'Long, D. L.'
'Wilson, C.'
'Schröder, M'
_publ_section_title
;
 Inorganic-organic interpenetrating frameworks: 4,4'-bipyridine
 N,N'-dioxide as a bridging hydrogen-bond acceptor.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2258
_journal_page_last               2259
_journal_paper_doi               10.1039/b106348k
_journal_year                    2001
_chemical_formula_sum            'C60 H48 Co N14 O18'
_chemical_formula_weight         1312.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.712(3)
_cell_angle_beta                 96.797(2)
_cell_angle_gamma                98.233(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9447(8)
_cell_length_b                   11.7160(11)
_cell_length_c                   14.0734(13)
_cell_measurement_reflns_used    5439
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2.5
_cell_volume                     1393.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1999a)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       ω
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8843
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'SADABS (Bruker, 1999b)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.09
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    'refined in riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.042
_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)+(0.0767P)²+0.2857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                5351
_reflns_number_total             6175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106348k.txt
_cod_data_source_block           COPYNO
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

data item '_atom_sites_solution_hydrogens' value 'placed
geometrically' was changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co Co 0.0000 1.0000 0.5000 0.02772(11) Uani 1 2 d S . .
O10 O -0.22974(14) 0.97992(11) 0.44300(10) 0.0393(3) Uani 1 1 d . . .
O20 O -0.82196(18) 1.61376(13) 0.58172(13) 0.0546(4) Uani 1 1 d . . .
O30 O -0.01636(16) 0.81496(10) 0.46381(9) 0.0372(3) Uani 1 1 d . . .
O40 O -0.2004(2) 0.26354(14) -0.19437(10) 0.0561(4) Uani 1 1 d . . .
O50 O -0.06670(15) 0.99300(12) 0.63672(9) 0.0397(3) Uani 1 1 d . . .
O60 O 0.56343(19) 0.84417(17) 1.18568(12) 0.0617(4) Uani 1 1 d . . .
N10 N -0.31765(16) 1.06235(13) 0.46683(11) 0.0325(3) Uani 1 1 d . . .
N20 N -0.74522(18) 1.52571(14) 0.56492(13) 0.0388(3) Uani 1 1 d . . .
N30 N -0.05826(17) 0.73543(12) 0.37538(10) 0.0314(3) Uani 1 1 d . . .
N40 N -0.1907(2) 0.33108(14) -0.10427(12) 0.0420(4) Uani 1 1 d . . .
N50 N 0.01767(17) 0.96764(13) 0.71038(10) 0.0325(3) Uani 1 1 d . . .
N60 N 0.47730(19) 0.86239(16) 1.11156(13) 0.0437(4) Uani 1 1 d . . .
C11 C -0.3119(2) 1.12541(16) 0.56192(14) 0.0369(4) Uani 1 1 d . . .
H11A H -0.2480 1.1102 0.6126 0.044 Uiso 1 1 calc R . .
C12 C -0.4006(2) 1.21266(17) 0.58422(13) 0.0364(4) Uani 1 1 d . . .
H12A H -0.3965 1.2558 0.6501 0.044 Uiso 1 1 calc R . .
C13 C -0.49672(19) 1.23701(15) 0.50898(13) 0.0328(4) Uani 1 1 d . . .
C14 C -0.5037(2) 1.16549(17) 0.41188(14) 0.0383(4) Uani 1 1 d . . .
H14A H -0.5696 1.1766 0.3601 0.046 Uiso 1 1 calc R . .
C15 C -0.4144(2) 1.07913(17) 0.39218(14) 0.0372(4) Uani 1 1 d . . .
H15A H -0.4203 1.0320 0.3273 0.045 Uiso 1 1 calc R . .
C21 C -0.7987(2) 1.42729(17) 0.48693(15) 0.0392(4) Uani 1 1 d . . .
H21A H -0.8896 1.4232 0.4456 0.047 Uiso 1 1 calc R . .
C22 C -0.7199(2) 1.33325(17) 0.46826(14) 0.0368(4) Uani 1 1 d . . .
H22A H -0.7578 1.2670 0.4139 0.044 Uiso 1 1 calc R . .
C23 C -0.5845(2) 1.33579(15) 0.52954(13) 0.0326(4) Uani 1 1 d . . .
C24 C -0.5329(2) 1.43848(17) 0.60915(14) 0.0394(4) Uani 1 1 d . . .
H24A H -0.4428 1.4441 0.6519 0.047 Uiso 1 1 calc R . .
C25 C -0.6130(2) 1.53122(17) 0.62534(15) 0.0423(4) Uani 1 1 d . . .
H25A H -0.5761 1.5989 0.6786 0.051 Uiso 1 1 calc R . .
C31 C 0.0080(2) 0.63679(15) 0.35772(14) 0.0367(4) Uani 1 1 d . . .
H31A H 0.0791 0.6266 0.4073 0.044 Uiso 1 1 calc R . .
C32 C -0.0290(2) 0.55191(16) 0.26745(14) 0.0377(4) Uani 1 1 d . . .
H32A H 0.0172 0.4845 0.2567 0.045 Uiso 1 1 calc R . .
C33 C -0.1348(2) 0.56484(15) 0.19116(13) 0.0332(4) Uani 1 1 d . . .
C34 C -0.2048(2) 0.66516(16) 0.21390(14) 0.0377(4) Uani 1 1 d . . .
H34A H -0.2789 0.6758 0.1662 0.045 Uiso 1 1 calc R . .
C35 C -0.1666(2) 0.74907(16) 0.30575(14) 0.0366(4) Uani 1 1 d . . .
H35A H -0.2155 0.8149 0.3196 0.044 Uiso 1 1 calc R . .
C41 C -0.2816(3) 0.41483(19) -0.08274(16) 0.0497(5) Uani 1 1 d . . .
H41A H -0.3537 0.4223 -0.1331 0.060 Uiso 1 1 calc R . .
C42 C -0.2687(2) 0.48857(18) 0.01191(15) 0.0463(5) Uani 1 1 d . . .
H42A H -0.3318 0.5454 0.0242 0.056 Uiso 1 1 calc R . .
C43 C -0.1630(2) 0.48018(15) 0.09019(13) 0.0345(4) Uani 1 1 d . . .
C44 C -0.0741(2) 0.39167(16) 0.06570(14) 0.0394(4) Uani 1 1 d . . .
H44A H -0.0033 0.3808 0.1151 0.047 Uiso 1 1 calc R . .
C45 C -0.0891(2) 0.32054(18) -0.02979(15) 0.0437(4) Uani 1 1 d . . .
H45A H -0.0272 0.2630 -0.0436 0.052 Uiso 1 1 calc R . .
C51 C 0.0847(2) 0.86986(16) 0.69389(13) 0.0375(4) Uani 1 1 d . . .
H51A H 0.0722 0.8185 0.6300 0.045 Uiso 1 1 calc R . .
C52 C 0.1720(2) 0.84599(16) 0.77191(14) 0.0374(4) Uani 1 1 d . . .
H52A H 0.2171 0.7780 0.7600 0.045 Uiso 1 1 calc R . .
C53 C 0.1935(2) 0.92228(15) 0.86822(13) 0.0331(4) Uani 1 1 d . . .
C54 C 0.1195(2) 1.02092(16) 0.88201(13) 0.0375(4) Uani 1 1 d . . .
H54A H 0.1294 1.0732 0.9453 0.045 Uiso 1 1 calc R . .
C55 C 0.0321(2) 1.04161(16) 0.80303(13) 0.0369(4) Uani 1 1 d . . .
H55A H -0.0175 1.1072 0.8135 0.044 Uiso 1 1 calc R . .
C61 C 0.3717(2) 0.93406(18) 1.12864(15) 0.0427(4) Uani 1 1 d . . .
H61A H 0.3603 0.9696 1.1938 0.051 Uiso 1 1 calc R . .
C62 C 0.2810(2) 0.95508(17) 1.05113(14) 0.0390(4) Uani 1 1 d . . .
H62A H 0.2110 1.0062 1.0649 0.047 Uiso 1 1 calc R . .
C63 C 0.2918(2) 0.90122(15) 0.95227(13) 0.0340(4) Uani 1 1 d . . .
C64 C 0.4020(2) 0.82843(18) 0.93736(15) 0.0418(4) Uani 1 1 d . . .
H64A H 0.4144 0.7910 0.8728 0.050 Uiso 1 1 calc R . .
C65 C 0.4925(2) 0.81121(19) 1.01647(16) 0.0463(5) Uani 1 1 d . . .
H65A H 0.5661 0.7631 1.0044 0.056 Uiso 1 1 calc R . .
N1 N -0.7443(3) 1.2783(2) 0.17413(16) 0.0651(6) Uani 1 1 d . . .
O1 O -0.8130(3) 1.2381(2) 0.08911(17) 0.1104(10) Uani 1 1 d . A .
O2 O -0.6562(5) 1.2277(4) 0.2155(2) 0.0987(13) Uani 0.70 1 d P A 1
O3 O -0.7697(5) 1.3736(3) 0.2274(3) 0.1155(15) Uani 0.70 1 d P A 1
O2' O -0.7458(11) 1.1949(9) 0.2199(8) 0.094(3) Uiso 0.30 1 d P A 2
O3' O -0.6306(11) 1.3611(9) 0.1706(7) 0.112(3) Uiso 0.30 1 d P A 2
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O10 Co O10 180 2_576 . ?
O10 Co O30 89.56(5) 2_576 . ?
O10 Co O30 90.44(5) . . yes
O10 Co O30 90.44(5) 2_576 2_576 ?
O10 Co O30 89.56(5) . 2_576 yes
O10 Co O50 92.20(5) . 2_576 yes
O10 Co O50 87.80(5) 2_576 2_576 ?
O10 Co O50 92.20(5) 2_576 . ?
O10 Co O50 87.80(5) . . yes
O30 Co O30 180 . 2_576 ?
O30 Co O50 91.90(5) . 2_576 yes
O30 Co O50 88.10(5) 2_576 2_576 ?
O30 Co O50 88.10(5) . . yes
O30 Co O50 91.90(5) 2_576 . ?
O50 Co O50 180 2_576 . ?
N10 O10 Co 125.38(10) . . yes
N30 O30 Co 128.74(10) . . yes
N50 O50 Co 125.50(10) . . yes
O10 N10 C11 121.19(14) . . ?
O10 N10 C15 117.65(14) . . ?
C11 N10 C15 121.16(14) . . ?
O20 N20 C25 120.63(16) . . ?
O20 N20 C21 119.87(16) . . ?
C25 N20 C21 119.50(15) . . ?
O30 N30 C35 121.87(13) . . ?
O30 N30 C31 117.66(14) . . ?
C35 N30 C31 120.44(15) . . ?
O40 N40 C45 120.64(17) . . ?
O40 N40 C41 121.08(17) . . ?
C45 N40 C41 118.27(16) . . ?
O50 N50 C51 121.33(14) . . ?
O50 N50 C55 117.95(14) . . ?
C51 N50 C55 120.70(15) . . ?
O60 N60 C65 120.79(17) . . ?
O60 N60 C61 120.39(18) . . ?
C65 N60 C61 118.82(16) . . ?
N10 C11 C12 120.01(16) . . ?
C11 C12 C13 120.75(16) . . ?
C12 C13 C14 117.03(15) . . ?
C12 C13 C23 122.03(16) . . ?
C14 C13 C23 120.91(15) . . ?
C15 C14 C13 120.76(16) . . ?
N10 C15 C14 120.16(16) . . ?
N20 C21 C22 120.76(17) . . ?
C21 C22 C23 121.09(17) . . ?
C22 C23 C24 116.57(15) . . ?
C22 C23 C13 121.69(16) . . ?
C24 C23 C13 121.69(16) . . ?
C25 C24 C23 121.02(17) . . ?
N20 C25 C24 121.04(17) . . ?
N30 C31 C32 120.54(16) . . ?
C31 C32 C33 121.19(16) . . ?
C34 C33 C32 116.34(15) . . ?
C34 C33 C43 122.18(16) . . ?
C32 C33 C43 121.37(15) . . ?
C35 C34 C33 121.37(17) . . ?
N30 C35 C34 119.99(15) . . ?
N40 C41 C42 121.20(19) . . ?
C41 C42 C43 121.55(19) . . ?
C44 C43 C42 115.60(17) . . ?
C44 C43 C33 120.72(16) . . ?
C42 C43 C33 123.48(16) . . ?
C45 C44 C43 121.18(18) . . ?
N40 C45 C44 122.17(18) . . ?
N50 C51 C52 120.01(16) . . ?
C51 C52 C53 121.00(16) . . ?
C54 C53 C52 116.93(15) . . ?
C54 C53 C63 121.11(16) . . ?
C52 C53 C63 121.96(15) . . ?
C55 C54 C53 120.69(16) . . ?
N50 C55 C54 120.62(15) . . ?
N60 C61 C62 121.03(19) . . ?
C61 C62 C63 121.34(18) . . ?
C64 C63 C62 116.12(16) . . ?
C64 C63 C53 122.10(17) . . ?
C62 C63 C53 121.77(16) . . ?
C65 C64 C63 120.97(19) . . ?
N60 C65 C64 121.69(18) . . ?
O1 N1 O2 124.9(3) . . ?
O1 N1 O3 119.6(3) . . ?
O2 N1 O3 115.4(3) . . ?
O1 N1 O2' 110.9(5) . . ?
O2 N1 O2' 39.4(4) . . ?
O3 N1 O2' 112.3(5) . . ?
O1 N1 O3' 105.9(5) . . ?
O2 N1 O3' 91.4(5) . . ?
O3 N1 O3' 75.1(5) . . ?
O2' N1 O3' 129.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O10 2.0730(12) . yes
Co O10 2.0730(12) 2_576 ?
Co O30 2.0763(12) . yes
Co O30 2.0763(12) 2_576 ?
Co O50 2.0983(13) . yes
Co O50 2.0983(13) 2_576 ?
O10 N10 1.3337(17) . yes
O20 N20 1.3072(19) . yes
O30 N30 1.3259(17) . yes
O40 N40 1.299(2) . yes
O50 N50 1.3297(18) . yes
O60 N60 1.303(2) . yes
N10 C11 1.345(2) . ?
N10 C15 1.353(2) . ?
N20 C25 1.356(3) . ?
N20 C21 1.356(3) . ?
N30 C35 1.351(2) . ?
N30 C31 1.354(2) . ?
N40 C45 1.346(3) . ?
N40 C41 1.360(3) . ?
N50 C51 1.349(2) . ?
N50 C55 1.350(2) . ?
N60 C65 1.352(3) . ?
N60 C61 1.354(3) . ?
C11 C12 1.379(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.399(2) . ?
C13 C23 1.477(2) . ?
C14 C15 1.371(2) . ?
C21 C22 1.378(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.396(3) . ?
C24 C25 1.372(3) . ?
C31 C32 1.370(2) . ?
C32 C33 1.398(3) . ?
C33 C34 1.394(2) . ?
C33 C43 1.481(2) . ?
C34 C35 1.381(2) . ?
C41 C42 1.373(3) . ?
C42 C43 1.397(3) . ?
C43 C44 1.395(2) . ?
C44 C45 1.369(3) . ?
C51 C52 1.382(2) . ?
C52 C53 1.395(2) . ?
C53 C54 1.395(2) . ?
C53 C63 1.482(2) . ?
C54 C55 1.375(2) . ?
C61 C62 1.376(3) . ?
C62 C63 1.395(3) . ?
C63 C64 1.394(3) . ?
C64 C65 1.372(3) . ?
N1 O1 1.220(3) . ?
N1 O2 1.230(4) . ?
N1 O3 1.245(4) . ?
N1 O2' 1.299(11) . ?
N1 O3' 1.316(10) . ?
