#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305433.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_4305433
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_moiety         'C60 H48 Cd N12 O12, 2(N O3)'
_chemical_formula_sum            'C60 H48 Cd N14 O18'
_chemical_formula_weight         1365.52
_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                104.179(2)
_cell_angle_beta                 95.648(2)
_cell_angle_gamma                98.822(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8749(13)
_cell_length_b                   11.779(2)
_cell_length_c                   13.969(2)
_cell_measurement_reflns_used    7781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.36
_cell_volume                     1384.9(4)
_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_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer(Allen et al.,2004) 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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12190
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       TABLET
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.20
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0312
_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)+(0.049P)²+0.640P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                6001
_reflns_number_total             6244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800422g-file001_11.cif
_cod_data_source_block           compound_11_CDBZA2
_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 
;
_cod_original_cell_volume        1384.9(6)
_cod_database_code               4305433
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
Cd1 Cd 0.0000 0.5000 0.5000 0.02085(7) Uani 1 2 d S . .
O1 O -0.08638(16) 0.47428(13) 0.64336(10) 0.0312(3) Uani 1 1 d . . .
O2 O 0.56466(19) 0.34309(17) 1.18821(12) 0.0459(4) Uani 1 1 d . . .
O3 O -0.01648(17) 0.30097(11) 0.45850(10) 0.0308(3) Uani 1 1 d . . .
O4 O -0.19918(19) -0.24247(14) -0.19866(11) 0.0407(4) Uani 1 1 d . . .
O5 O 0.24889(15) 0.52594(12) 0.55974(11) 0.0317(3) Uani 1 1 d . . .
O6 O 0.82306(17) -0.11510(13) 0.41412(12) 0.0374(3) Uani 1 1 d . . .
C1 C 0.0285(2) 0.53407(17) 0.80684(14) 0.0280(4) Uani 1 1 d . . .
H1A H -0.0219 0.6007 0.8170 0.034 Uiso 1 1 calc R . .
C2 C 0.1220(2) 0.51800(17) 0.88459(14) 0.0285(4) Uani 1 1 d . . .
H2A H 0.1363 0.5739 0.9481 0.034 Uiso 1 1 calc R . .
C3 C 0.1967(2) 0.42008(16) 0.87147(14) 0.0252(4) Uani 1 1 d . . .
C4 C 0.1716(2) 0.34142(17) 0.77652(14) 0.0281(4) Uani 1 1 d . . .
H4A H 0.2197 0.2735 0.7646 0.034 Uiso 1 1 calc R . .
C5 C 0.0782(2) 0.36074(17) 0.69989(14) 0.0287(4) Uani 1 1 d . . .
H5A H 0.0633 0.3069 0.6354 0.034 Uiso 1 1 calc R . .
C6 C 0.3764(2) 0.43571(19) 1.13162(16) 0.0334(4) Uani 1 1 d . . .
H6A H 0.3657 0.4732 1.1984 0.040 Uiso 1 1 calc R . .
C7 C 0.2868(2) 0.45675(17) 1.05423(15) 0.0296(4) Uani 1 1 d . . .
H7A H 0.2167 0.5099 1.0684 0.036 Uiso 1 1 calc R . .
C8 C 0.2968(2) 0.40157(17) 0.95496(14) 0.0271(4) Uani 1 1 d . . .
C9 C 0.4057(2) 0.32732(18) 0.93970(16) 0.0316(4) Uani 1 1 d . . .
H9A H 0.4179 0.2883 0.8736 0.038 Uiso 1 1 calc R . .
C10 C 0.4952(2) 0.3100(2) 1.01880(17) 0.0356(4) Uani 1 1 d . . .
H10A H 0.5696 0.2602 1.0064 0.043 Uiso 1 1 calc R . .
C11 C -0.1621(2) 0.24115(17) 0.30172(15) 0.0299(4) Uani 1 1 d . . .
H11A H -0.2104 0.3088 0.3167 0.036 Uiso 1 1 calc R . .
C12 C -0.2013(2) 0.15928(18) 0.20931(15) 0.0306(4) Uani 1 1 d . . .
H12A H -0.2762 0.1714 0.1612 0.037 Uiso 1 1 calc R . .
C13 C -0.1322(2) 0.05922(17) 0.18580(15) 0.0286(4) Uani 1 1 d . . .
C14 C -0.0271(2) 0.04447(18) 0.26123(15) 0.0316(4) Uani 1 1 d . . .
H14A H 0.0192 -0.0243 0.2494 0.038 Uiso 1 1 calc R . .
C15 C 0.0102(2) 0.12683(17) 0.35118(15) 0.0307(4) Uani 1 1 d . . .
H15A H 0.0830 0.1156 0.4010 0.037 Uiso 1 1 calc R . .
C16 C -0.2785(3) -0.0894(2) -0.08719(16) 0.0391(5) Uani 1 1 d . . .
H16A H -0.3515 -0.0816 -0.1385 0.047 Uiso 1 1 calc R . .
C17 C -0.2651(3) -0.01478(19) 0.00693(17) 0.0371(5) Uani 1 1 d . . .
H17A H -0.3277 0.0444 0.0192 0.045 Uiso 1 1 calc R . .
C18 C -0.1607(2) -0.02451(17) 0.08509(15) 0.0300(4) Uani 1 1 d . . .
C19 C -0.0738(2) -0.11405(18) 0.06047(15) 0.0320(4) Uani 1 1 d . . .
H19A H -0.0026 -0.1256 0.1110 0.038 Uiso 1 1 calc R . .
C20 C -0.0884(3) -0.18530(19) -0.03416(16) 0.0350(4) Uani 1 1 d . . .
H20A H -0.0259 -0.2443 -0.0482 0.042 Uiso 1 1 calc R . .
C21 C 0.3219(2) 0.37640(17) 0.43986(14) 0.0277(4) Uani 1 1 d . . .
H21A H 0.2595 0.3945 0.3884 0.033 Uiso 1 1 calc R . .
C22 C 0.4055(2) 0.28645(17) 0.41675(14) 0.0267(4) Uani 1 1 d . . .
H22A H 0.4004 0.2428 0.3492 0.032 Uiso 1 1 calc R . .
C23 C 0.4977(2) 0.25877(16) 0.49159(14) 0.0239(3) Uani 1 1 d . . .
C24 C 0.5047(2) 0.32793(17) 0.58908(14) 0.0271(4) Uani 1 1 d . . .
H24A H 0.5688 0.3134 0.6417 0.032 Uiso 1 1 calc R . .
C25 C 0.4197(2) 0.41684(18) 0.60974(14) 0.0279(4) Uani 1 1 d . . .
H25A H 0.4248 0.4631 0.6765 0.033 Uiso 1 1 calc R . .
C26 C 0.6132(2) -0.03318(17) 0.37293(15) 0.0294(4) Uani 1 1 d . . .
H26A H 0.5756 -0.1015 0.3187 0.035 Uiso 1 1 calc R . .
C27 C 0.5323(2) 0.05900(17) 0.38999(14) 0.0270(4) Uani 1 1 d . . .
H27A H 0.4402 0.0538 0.3470 0.032 Uiso 1 1 calc R . .
C28 C 0.5841(2) 0.16012(16) 0.46978(13) 0.0240(3) Uani 1 1 d . . .
C29 C 0.7200(2) 0.16231(17) 0.53057(14) 0.0263(4) Uani 1 1 d . . .
H29A H 0.7584 0.2289 0.5862 0.032 Uiso 1 1 calc R . .
C30 C 0.7989(2) 0.06933(17) 0.51075(15) 0.0279(4) Uani 1 1 d . . .
H30A H 0.8919 0.0731 0.5524 0.033 Uiso 1 1 calc R . .
N1 N 0.00747(18) 0.45597(14) 0.71584(11) 0.0256(3) Uani 1 1 d . . .
N2 N 0.4799(2) 0.36236(16) 1.11428(14) 0.0341(4) Uani 1 1 d . . .
N3 N -0.05622(19) 0.22518(14) 0.37011(12) 0.0279(3) Uani 1 1 d . . .
N4 N -0.1900(2) -0.17385(16) -0.10858(13) 0.0350(4) Uani 1 1 d . . .
N5 N 0.32876(17) 0.43869(14) 0.53552(12) 0.0262(3) Uani 1 1 d . . .
N6 N 0.74601(18) -0.02788(14) 0.43258(13) 0.0277(3) Uani 1 1 d . . .
N1S N 0.2592(2) 0.77888(18) 0.17117(15) 0.0456(5) Uani 1 1 d D . .
O1SA O 0.3378(8) 0.7219(5) 0.2118(3) 0.0746(17) Uani 0.689(6) 1 d PD A 1
O1SB O 0.1921(10) 0.7370(6) 0.0853(4) 0.060(2) Uani 0.689(6) 1 d PD A 1
O1SC O 0.2401(4) 0.8778(3) 0.2219(2) 0.0750(14) Uani 0.689(6) 1 d PD A 1
O2SA O 0.2809(15) 0.7141(10) 0.2264(8) 0.089(5) Uani 0.311(6) 1 d PD A 2
O2SB O 0.171(2) 0.7368(13) 0.0910(9) 0.076(7) Uani 0.311(6) 1 d PD A 2
O2SC O 0.3718(8) 0.8624(6) 0.1717(6) 0.080(3) Uiso 0.311(6) 1 d PD 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'
Cd Cd -0.8075 1.2024 '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 Cd1 O3 84.74(5) . . ?
O1 Cd1 O5 94.92(5) . . ?
O3 Cd1 O5 90.70(5) . . ?
N1 O1 Cd1 120.99(11) . . ?
N3 O3 Cd1 128.50(11) . . ?
N5 O5 Cd1 121.12(10) . . ?
N1 C1 C2 120.56(17) . . ?
C1 C2 C3 120.68(17) . . ?
C4 C3 C2 116.97(17) . . ?
C4 C3 C8 121.97(17) . . ?
C2 C3 C8 121.06(17) . . ?
C5 C4 C3 120.89(17) . . ?
N1 C5 C4 120.28(17) . . ?
N2 C6 C7 121.0(2) . . ?
C6 C7 C8 121.35(19) . . ?
C7 C8 C9 116.12(18) . . ?
C7 C8 C3 121.70(18) . . ?
C9 C8 C3 122.18(18) . . ?
C10 C9 C8 120.9(2) . . ?
N2 C10 C9 121.5(2) . . ?
N3 C11 C12 120.11(18) . . ?
C11 C12 C13 120.92(18) . . ?
C12 C13 C14 116.57(18) . . ?
C12 C13 C18 122.46(18) . . ?
C14 C13 C18 120.89(18) . . ?
C15 C14 C13 121.24(18) . . ?
N3 C15 C14 120.35(18) . . ?
N4 C16 C17 121.6(2) . . ?
C16 C17 C18 121.0(2) . . ?
C19 C18 C17 115.60(19) . . ?
C19 C18 C13 120.75(18) . . ?
C17 C18 C13 123.46(19) . . ?
C20 C19 C18 121.8(2) . . ?
N4 C20 C19 121.5(2) . . ?
N5 C21 C22 119.98(17) . . ?
C21 C22 C23 120.64(17) . . ?
C24 C23 C22 117.31(16) . . ?
C24 C23 C28 120.71(16) . . ?
C22 C23 C28 121.98(16) . . ?
C25 C24 C23 120.62(17) . . ?
N5 C25 C24 120.19(17) . . ?
N6 C26 C27 120.99(18) . . ?
C26 C27 C28 120.79(17) . . ?
C27 C28 C29 116.90(17) . . ?
C27 C28 C23 122.02(16) . . ?
C29 C28 C23 121.05(17) . . ?
C30 C29 C28 120.82(18) . . ?
N6 C30 C29 121.05(17) . . ?
O1 N1 C5 121.09(15) . . ?
O1 N1 C1 118.28(15) . . ?
C5 N1 C1 120.62(16) . . ?
O2 N2 C6 120.59(19) . . ?
O2 N2 C10 120.38(19) . . ?
C6 N2 C10 119.03(17) . . ?
O3 N3 C11 121.72(16) . . ?
O3 N3 C15 117.52(16) . . ?
C11 N3 C15 120.72(17) . . ?
O4 N4 C20 119.80(19) . . ?
O4 N4 C16 121.72(19) . . ?
C20 N4 C16 118.48(18) . . ?
O5 N5 C21 121.10(15) . . ?
O5 N5 C25 117.67(15) . . ?
C21 N5 C25 121.20(16) . . ?
O6 N6 C30 120.35(16) . . ?
O6 N6 C26 120.20(16) . . ?
C30 N6 C26 119.45(16) . . ?
O1SA N1S O1SB 121.3(4) . . ?
O1SA N1S O1SC 118.1(3) . . ?
O1SB N1S O1SC 120.4(4) . . ?
O2SA N1S O2SB 119.2(6) . . ?
O2SA N1S O2SC 117.2(6) . . ?
O2SB N1S O2SC 116.0(7) . . ?
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
Cd1 O1 2.2844(14) . ?
Cd1 O3 2.2508(13) . ?
Cd1 O5 2.2303(13) . ?
O1 N1 1.327(2) . ?
O2 N2 1.303(2) . ?
O3 N3 1.313(2) . ?
O4 N4 1.306(2) . ?
O5 N5 1.3317(19) . ?
O6 N6 1.308(2) . ?
C1 N1 1.351(2) . ?
C1 C2 1.369(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.394(3) . ?
C3 C8 1.475(3) . ?
C4 C5 1.374(3) . ?
C5 N1 1.350(2) . ?
C6 N2 1.354(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.398(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.371(3) . ?
C10 N2 1.355(3) . ?
C11 N3 1.341(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.395(3) . ?
C13 C14 1.399(3) . ?
C13 C18 1.480(3) . ?
C14 C15 1.361(3) . ?
C15 N3 1.360(2) . ?
C16 N4 1.355(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.399(3) . ?
C18 C19 1.396(3) . ?
C19 C20 1.363(3) . ?
C20 N4 1.354(3) . ?
C21 N5 1.348(2) . ?
C21 C22 1.378(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.395(3) . ?
C23 C28 1.475(2) . ?
C24 C25 1.374(3) . ?
C25 N5 1.350(2) . ?
C26 N6 1.359(3) . ?
C26 C27 1.377(3) . ?
C27 C28 1.398(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.375(3) . ?
C30 N6 1.359(3) . ?
N1S O1SA 1.230(4) . ?
N1S O1SB 1.231(4) . ?
N1S O2SA 1.233(6) . ?
N1S O2SB 1.245(6) . ?
N1S O1SC 1.252(3) . ?
N1S O2SC 1.288(6) . ?
