#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/54/4305432.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_4305432
loop_
_publ_author_name
'Junhua Jia'
'Alexander J. Blake'
'Neil R. Champness'
'Peter Hubberstey'
'Claire Wilson'
'Martin Schröder'
_publ_section_title
;
Multi-Dimensional Transition-Metal Coordination Polymers of
4,4'-Bipyridine-N,N'-dioxide: 1D Chains and 2D Sheets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8652
_journal_page_last               8664
_journal_paper_doi               10.1021/ic800422g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C60 H48 B2 Cu F8 N12 O12'
_chemical_formula_weight         1366.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                104.558(2)
_cell_angle_beta                 96.540(2)
_cell_angle_gamma                99.413(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8698(10)
_cell_length_b                   11.5176(13)
_cell_length_c                   14.167(2)
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.35
_cell_volume                     1363.6(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2003) PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12383
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.03'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             699
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.33
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0366
_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)+(0.0547P)²+0.4235P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                5166
_reflns_number_total             6144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800422g-file001_10.cif
_cod_data_source_block           compound_10_NOBFCU
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4305432
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
Cu1 Cu 0.0000 0.0000 0.0000 0.01528(9) Uani 1 2 d S . .
C1 C -0.1638(2) -0.24256(16) -0.19519(13) 0.0194(4) Uani 1 1 d . . .
H1A H -0.2095 -0.1723 -0.1819 0.023 Uiso 1 1 calc R . .
N1 N -0.06063(16) -0.25950(13) -0.12461(10) 0.0162(3) Uani 1 1 d . . .
O1 O -0.22372(14) -0.02423(11) -0.04891(9) 0.0209(3) Uani 1 1 d . . .
B1 B 0.2871(3) 0.3040(2) -0.32382(16) 0.0279(5) Uani 1 1 d . . .
F1 F 0.41548(15) 0.37662(12) -0.34290(10) 0.0433(3) Uani 1 1 d . . .
C2 C -0.2028(2) -0.32733(16) -0.28649(13) 0.0198(4) Uani 1 1 d . . .
H2A H -0.2742 -0.3140 -0.3361 0.024 Uiso 1 1 calc R . .
N2 N -0.19137(17) -0.66695(14) -0.60154(11) 0.0204(3) Uani 1 1 d . . .
O2 O -0.82476(15) 0.61136(12) 0.07582(10) 0.0258(3) Uani 1 1 d . . .
F2 F 0.18943(15) 0.24355(12) -0.41328(9) 0.0394(3) Uani 1 1 d . . .
C3 C -0.13937(19) -0.43243(15) -0.30746(13) 0.0173(3) Uani 1 1 d . . .
N3 N -0.30866(16) 0.06186(13) -0.02672(11) 0.0175(3) Uani 1 1 d . . .
O3 O -0.01792(14) -0.17978(11) -0.03540(9) 0.0189(3) Uani 1 1 d . . .
F3 F 0.33740(17) 0.21874(12) -0.28040(9) 0.0424(3) Uani 1 1 d . . .
C4 C -0.0397(2) -0.44881(16) -0.23039(13) 0.0193(4) Uani 1 1 d . . .
H4A H 0.0021 -0.5210 -0.2404 0.023 Uiso 1 1 calc R . .
N4 N -0.74712(17) 0.52318(13) 0.06095(11) 0.0193(3) Uani 1 1 d . . .
O4 O -0.19971(16) -0.73443(12) -0.69115(9) 0.0262(3) Uani 1 1 d . . .
F4 F 0.20981(15) 0.37722(12) -0.26143(9) 0.0398(3) Uani 1 1 d . . .
C5 C -0.0008(2) -0.36232(16) -0.14021(13) 0.0188(4) Uani 1 1 d . . .
H5A H 0.0680 -0.3747 -0.0888 0.023 Uiso 1 1 calc R . .
N5 N 0.00869(17) -0.04154(13) 0.21856(11) 0.0182(3) Uani 1 1 d . . .
O5 O -0.08048(15) -0.02230(12) 0.14540(9) 0.0230(3) Uani 1 1 d . . .
C6 C -0.1667(2) -0.51784(15) -0.40809(13) 0.0177(3) Uani 1 1 d . . .
N6 N 0.48298(17) -0.13113(13) 0.61948(11) 0.0195(3) Uani 1 1 d . . .
O6 O 0.57059(15) -0.14702(13) 0.69365(10) 0.0271(3) Uani 1 1 d . . .
C7 C -0.2744(2) -0.51122(16) -0.48570(14) 0.0217(4) Uani 1 1 d . . .
H7A H -0.3412 -0.4545 -0.4729 0.026 Uiso 1 1 calc R . .
C8 C -0.2859(2) -0.58476(17) -0.58005(14) 0.0230(4) Uani 1 1 d . . .
H8A H -0.3607 -0.5784 -0.6311 0.028 Uiso 1 1 calc R . .
C9 C -0.0874(2) -0.67655(16) -0.52716(13) 0.0210(4) Uani 1 1 d . . .
H9A H -0.0226 -0.7346 -0.5412 0.025 Uiso 1 1 calc R . .
C10 C -0.0738(2) -0.60448(16) -0.43213(13) 0.0194(4) Uani 1 1 d . . .
H10A H 0.0002 -0.6136 -0.3818 0.023 Uiso 1 1 calc R . .
C11 C -0.3054(2) 0.12583(16) 0.06765(13) 0.0190(4) Uani 1 1 d . . .
H11A H -0.2413 0.1106 0.1198 0.023 Uiso 1 1 calc R . .
C12 C -0.3952(2) 0.21327(16) 0.08837(13) 0.0189(4) Uani 1 1 d . . .
H12A H -0.3925 0.2582 0.1549 0.023 Uiso 1 1 calc R . .
C13 C -0.49055(19) 0.23633(15) 0.01210(13) 0.0172(3) Uani 1 1 d . . .
C14 C -0.4934(2) 0.16499(16) -0.08369(13) 0.0194(4) Uani 1 1 d . . .
H14A H -0.5591 0.1761 -0.1371 0.023 Uiso 1 1 calc R . .
C15 C -0.4023(2) 0.07878(16) -0.10187(13) 0.0194(4) Uani 1 1 d . . .
H15A H -0.4052 0.0310 -0.1676 0.023 Uiso 1 1 calc R . .
C16 C -0.6168(2) 0.53036(16) 0.12487(14) 0.0215(4) Uani 1 1 d . . .
H16A H -0.5825 0.6005 0.1799 0.026 Uiso 1 1 calc R . .
C17 C -0.5342(2) 0.43819(16) 0.11122(13) 0.0202(4) Uani 1 1 d . . .
H17A H -0.4439 0.4453 0.1570 0.024 Uiso 1 1 calc R . .
C18 C -0.58156(19) 0.33406(16) 0.03073(13) 0.0171(3) Uani 1 1 d . . .
C19 C -0.7164(2) 0.32863(16) -0.03327(13) 0.0194(4) Uani 1 1 d . . .
H19A H -0.7531 0.2591 -0.0886 0.023 Uiso 1 1 calc R . .
C20 C -0.7965(2) 0.42236(16) -0.01730(13) 0.0203(4) Uani 1 1 d . . .
H20A H -0.8879 0.4166 -0.0617 0.024 Uiso 1 1 calc R . .
C21 C 0.0823(2) -0.13731(16) 0.20305(13) 0.0202(4) Uani 1 1 d . . .
H21A H 0.0706 -0.1909 0.1385 0.024 Uiso 1 1 calc R . .
C22 C 0.1737(2) -0.15745(16) 0.28021(13) 0.0197(4) Uani 1 1 d . . .
H22A H 0.2235 -0.2255 0.2682 0.024 Uiso 1 1 calc R . .
C23 C 0.19459(19) -0.07976(16) 0.37575(13) 0.0177(3) Uani 1 1 d . . .
C24 C 0.1164(2) 0.01807(16) 0.38857(13) 0.0198(4) Uani 1 1 d . . .
H24A H 0.1268 0.0733 0.4524 0.024 Uiso 1 1 calc R . .
C25 C 0.0250(2) 0.03526(16) 0.31022(13) 0.0199(4) Uani 1 1 d . . .
H25A H -0.0274 0.1019 0.3206 0.024 Uiso 1 1 calc R . .
C26 C 0.29452(19) -0.09747(15) 0.45953(13) 0.0174(3) Uani 1 1 d . . .
C27 C 0.4043(2) -0.17212(16) 0.44595(13) 0.0199(4) Uani 1 1 d . . .
H27A H 0.4156 -0.2131 0.3808 0.024 Uiso 1 1 calc R . .
C28 C 0.4959(2) -0.18722(16) 0.52486(14) 0.0214(4) Uani 1 1 d . . .
H28A H 0.5700 -0.2380 0.5133 0.026 Uiso 1 1 calc R . .
C29 C 0.3778(2) -0.05789(16) 0.63507(13) 0.0201(4) Uani 1 1 d . . .
H29A H 0.3676 -0.0184 0.7008 0.024 Uiso 1 1 calc R . .
C30 C 0.2857(2) -0.03987(16) 0.55752(13) 0.0192(4) Uani 1 1 d . . .
H30A H 0.2144 0.0130 0.5708 0.023 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
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
O1 Cu1 O1 180.00(8) 2 . ?
O1 Cu1 O3 90.58(5) 2 . ?
O1 Cu1 O3 89.42(5) . . ?
O1 Cu1 O3 89.42(5) 2 2 ?
O1 Cu1 O3 90.58(5) . 2 ?
O3 Cu1 O3 180.00(7) . 2 ?
O1 Cu1 O5 95.70(5) 2 . ?
O1 Cu1 O5 84.30(5) . . ?
O3 Cu1 O5 84.99(5) . . ?
O3 Cu1 O5 95.01(5) 2 . ?
O1 Cu1 O5 84.30(5) 2 2 ?
O1 Cu1 O5 95.70(5) . 2 ?
O3 Cu1 O5 95.01(5) . 2 ?
O3 Cu1 O5 84.99(5) 2 2 ?
O5 Cu1 O5 180.00(6) . 2 ?
N1 C1 C2 119.91(16) . . ?
O3 N1 C1 122.31(14) . . ?
O3 N1 C5 116.72(14) . . ?
C1 N1 C5 120.91(15) . . ?
N3 O1 Cu1 124.40(10) . . ?
F4 B1 F3 110.44(18) . . ?
F4 B1 F1 109.46(18) . . ?
F3 B1 F1 108.70(18) . . ?
F4 B1 F2 109.98(17) . . ?
F3 B1 F2 109.60(17) . . ?
F1 B1 F2 108.62(18) . . ?
C1 C2 C3 121.23(16) . . ?
O4 N2 C9 120.38(15) . . ?
O4 N2 C8 120.99(15) . . ?
C9 N2 C8 118.63(15) . . ?
C4 C3 C2 116.58(16) . . ?
C4 C3 C6 121.30(15) . . ?
C2 C3 C6 121.97(16) . . ?
O1 N3 C15 117.43(14) . . ?
O1 N3 C11 121.28(14) . . ?
C15 N3 C11 121.24(15) . . ?
N1 O3 Cu1 128.01(10) . . ?
C5 C4 C3 121.19(16) . . ?
O2 N4 C20 120.56(15) . . ?
O2 N4 C16 120.26(15) . . ?
C20 N4 C16 119.18(15) . . ?
N1 C5 C4 120.03(16) . . ?
O5 N5 C25 118.98(14) . . ?
O5 N5 C21 120.91(14) . . ?
C25 N5 C21 120.11(15) . . ?
N5 O5 Cu1 124.22(10) . . ?
C7 C6 C10 116.06(16) . . ?
C7 C6 C3 123.51(16) . . ?
C10 C6 C3 120.21(16) . . ?
O6 N6 C29 120.70(15) . . ?
O6 N6 C28 120.58(15) . . ?
C29 N6 C28 118.72(15) . . ?
C8 C7 C6 121.57(17) . . ?
N2 C8 C7 120.96(17) . . ?
N2 C9 C10 121.63(17) . . ?
C9 C10 C6 121.12(17) . . ?
N3 C11 C12 119.99(16) . . ?
C11 C12 C13 120.54(16) . . ?
C14 C13 C12 117.14(16) . . ?
C14 C13 C18 120.72(15) . . ?
C12 C13 C18 122.12(15) . . ?
C15 C14 C13 120.87(16) . . ?
N3 C15 C14 120.16(16) . . ?
N4 C16 C17 121.26(16) . . ?
C16 C17 C18 120.71(16) . . ?
C17 C18 C19 116.84(16) . . ?
C17 C18 C13 121.61(15) . . ?
C19 C18 C13 121.52(15) . . ?
C20 C19 C18 120.95(17) . . ?
N4 C20 C19 121.07(16) . . ?
N5 C21 C22 120.45(16) . . ?
C21 C22 C23 121.24(16) . . ?
C22 C23 C24 116.46(15) . . ?
C22 C23 C26 122.48(16) . . ?
C24 C23 C26 121.05(15) . . ?
C25 C24 C23 120.94(16) . . ?
N5 C25 C24 120.79(16) . . ?
C30 C26 C27 115.89(16) . . ?
C30 C26 C23 121.86(15) . . ?
C27 C26 C23 122.25(16) . . ?
C28 C27 C26 121.24(17) . . ?
N6 C28 C27 121.43(16) . . ?
N6 C29 C30 121.16(17) . . ?
C29 C30 C26 121.54(16) . . ?
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
Cu1 O1 1.9759(12) 2 ?
Cu1 O1 1.9759(12) . ?
Cu1 O3 1.9790(12) . ?
Cu1 O3 1.9791(12) 2 ?
Cu1 O5 2.3151(13) . ?
Cu1 O5 2.3151(13) 2 ?
C1 N1 1.351(2) . ?
C1 C2 1.378(2) . ?
N1 O3 1.3333(18) . ?
N1 C5 1.354(2) . ?
O1 N3 1.3384(17) . ?
B1 F4 1.384(2) . ?
B1 F3 1.388(3) . ?
B1 F1 1.393(3) . ?
B1 F2 1.397(2) . ?
C2 C3 1.397(2) . ?
N2 O4 1.2980(19) . ?
N2 C9 1.358(2) . ?
N2 C8 1.366(2) . ?
O2 N4 1.3055(18) . ?
C3 C4 1.396(2) . ?
C3 C6 1.482(2) . ?
N3 C15 1.348(2) . ?
N3 C11 1.349(2) . ?
C4 C5 1.375(2) . ?
N4 C20 1.358(2) . ?
N4 C16 1.362(2) . ?
N5 O5 1.3172(18) . ?
N5 C25 1.352(2) . ?
N5 C21 1.355(2) . ?
C6 C7 1.398(2) . ?
C6 C10 1.398(2) . ?
N6 O6 1.3034(19) . ?
N6 C29 1.357(2) . ?
N6 C28 1.361(2) . ?
C7 C8 1.373(3) . ?
C9 C10 1.373(2) . ?
C11 C12 1.379(2) . ?
C12 C13 1.401(2) . ?
C13 C14 1.394(2) . ?
C13 C18 1.478(2) . ?
C14 C15 1.373(2) . ?
C16 C17 1.373(2) . ?
C17 C18 1.398(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.373(2) . ?
C21 C22 1.376(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.402(2) . ?
C23 C26 1.476(2) . ?
C24 C25 1.374(2) . ?
C26 C30 1.397(2) . ?
C26 C27 1.399(2) . ?
C27 C28 1.370(2) . ?
C29 C30 1.372(2) . ?
