#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305427.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_4305427
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         'C20 H16 Cd N6 O10'
_chemical_formula_sum            'C20 H16 Cd N6 O10'
_chemical_formula_weight         612.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 105.095(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1248(8)
_cell_length_b                   16.8177(15)
_cell_length_c                   7.4667(7)
_cell_measurement_reflns_used    6454
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1106.29(17)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       ω
_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  0.012
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9776
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS version 2.03; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0187
_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)+(0.023P)²+0.786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                2298
_reflns_number_total             2521
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic800422g-file001_05.cif
_cod_data_source_block           compound_5_CDNOCX
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1106.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305427
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-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
Cd1 Cd 0.5000 0.0000 0.5000 0.01922(6) Uani 1 2 d S . .
O1 O 0.43764(13) 0.09818(7) 0.68264(16) 0.0260(2) Uani 1 1 d . . .
O2 O -0.28155(12) 0.52150(7) 0.23458(16) 0.0225(2) Uani 1 1 d . . .
O3 O 0.57065(14) 0.10875(8) 0.3575(2) 0.0382(3) Uani 1 1 d . . .
O4 O 0.72916(14) 0.17546(7) 0.24786(19) 0.0323(3) Uani 1 1 d . . .
O5 O 0.79813(14) 0.06339(8) 0.3873(2) 0.0356(3) Uani 1 1 d . . .
N1 N 0.34594(14) 0.15793(8) 0.60961(18) 0.0206(3) Uani 1 1 d . . .
N2 N -0.17906(14) 0.46452(8) 0.29239(18) 0.0192(3) Uani 1 1 d . . .
N3 N 0.70107(15) 0.11544(8) 0.32999(18) 0.0220(3) Uani 1 1 d . . .
C1 C 0.39751(17) 0.23385(10) 0.6312(2) 0.0233(3) Uani 1 1 d . . .
H1A H 0.5013 0.2439 0.6901 0.028 Uiso 1 1 calc R . .
C2 C 0.30037(18) 0.29646(9) 0.5682(2) 0.0225(3) Uani 1 1 d . . .
H2A H 0.3373 0.3495 0.5841 0.027 Uiso 1 1 calc R . .
C3 C 0.14757(17) 0.28212(9) 0.4810(2) 0.0192(3) Uani 1 1 d . . .
C4 C 0.09978(17) 0.20298(9) 0.4564(2) 0.0213(3) Uani 1 1 d . . .
H4A H -0.0026 0.1912 0.3941 0.026 Uiso 1 1 calc R . .
C5 C 0.19991(17) 0.14209(9) 0.5219(2) 0.0207(3) Uani 1 1 d . . .
H5A H 0.1661 0.0885 0.5053 0.025 Uiso 1 1 calc R . .
C6 C -0.03263(18) 0.47748(9) 0.2915(2) 0.0210(3) Uani 1 1 d . . .
H6A H -0.0049 0.5266 0.2466 0.025 Uiso 1 1 calc R . .
C7 C 0.07638(17) 0.42018(9) 0.3551(2) 0.0201(3) Uani 1 1 d . . .
H7A H 0.1789 0.4304 0.3559 0.024 Uiso 1 1 calc R . .
C8 C 0.03698(17) 0.34717(9) 0.4185(2) 0.0194(3) Uani 1 1 d . . .
C9 C -0.11445(17) 0.33684(9) 0.4209(2) 0.0228(3) Uani 1 1 d . . .
H9A H -0.1449 0.2884 0.4659 0.027 Uiso 1 1 calc R . .
C10 C -0.22005(17) 0.39583(9) 0.3592(2) 0.0226(3) Uani 1 1 d . . .
H10A H -0.3222 0.3882 0.3636 0.027 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'
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 81.11(5) . . ?
O2 Cd1 O3 79.33(4) 2_545 . ?
O1 Cd1 O2 92.25(4) . 2_545 ?
N1 O1 Cd1 121.63(9) . . ?
N2 O2 Cd1 121.83(9) . 2 ?
N3 O3 Cd1 122.48(10) . . ?
O1 N1 C5 119.09(13) . . ?
O1 N1 C1 120.06(13) . . ?
C5 N1 C1 120.78(13) . . ?
O2 N2 C10 119.85(13) . . ?
O2 N2 C6 119.56(13) . . ?
C10 N2 C6 120.52(13) . . ?
O5 N3 O4 121.58(14) . . ?
O5 N3 O3 119.95(14) . . ?
O4 N3 O3 118.46(13) . . ?
N1 C1 C2 120.44(14) . . ?
C1 C2 C3 120.15(15) . . ?
C2 C3 C4 117.69(14) . . ?
C2 C3 C8 122.37(14) . . ?
C4 C3 C8 119.93(13) . . ?
C5 C4 C3 120.46(14) . . ?
N1 C5 C4 120.42(14) . . ?
N2 C6 C7 120.67(14) . . ?
C6 C7 C8 120.36(14) . . ?
C7 C8 C9 117.17(14) . . ?
C7 C8 C3 122.86(13) . . ?
C9 C8 C3 119.97(14) . . ?
C10 C9 C8 120.96(15) . . ?
N2 C10 C9 120.25(14) . . ?
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 2.3052(11) . ?
Cd1 O2 2.3138(11) 2_545 ?
Cd1 O3 2.2912(13) . ?
O1 N1 1.3302(17) . ?
O2 N2 1.3300(17) . ?
O2 Cd1 2.3138(11) 2 ?
O3 N3 1.2644(18) . ?
O4 N3 1.2420(18) . ?
O5 N3 1.2394(18) . ?
N1 C5 1.349(2) . ?
N1 C1 1.356(2) . ?
N2 C10 1.349(2) . ?
N2 C6 1.356(2) . ?
C1 C2 1.378(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.398(2) . ?
C3 C8 1.479(2) . ?
C4 C5 1.375(2) . ?
C6 C7 1.377(2) . ?
C7 C8 1.396(2) . ?
C8 C9 1.398(2) . ?
C9 C10 1.376(2) . ?
