#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/92/2229281.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229281
loop_
_publ_author_name
'Fan, Yang'
'Xu, Guo-Min'
'Lu, Hai-Ting'
'Li, Wei'
_publ_section_title
;
 catena-Poly[[(2,2'-bipyridine-κ²N,N')cadmium]-μ₃-4-nitrophthalato-κ⁴O:O',O'':O''']
;
_journal_coeditor_code           XU5128
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m199
_journal_page_last               m200
_journal_paper_doi               10.1107/S1600536811000468
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H3 N O6) (C10 H8 N2)]'
_chemical_formula_moiety         'C18 H11 Cd N3 O6'
_chemical_formula_sum            'C18 H11 Cd N3 O6'
_chemical_formula_weight         477.70
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridine-κ²N,N')cadmium]-
μ₃-4-nitrophthalato-κ⁴O:O',O'':O''']
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3327(4)
_cell_length_b                   17.3786(9)
_cell_length_c                   13.3859(7)
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.8
_cell_volume                     1688.57(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19676
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²+1.1148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                3452
_reflns_number_total             3825
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5128.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229281
_cod_database_fobs_code          2229281
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.285437(18) 0.580935(8) 0.487418(10) 0.02454(6) Uani d . 1 . .
C C10 0.7094(3) 0.77702(15) 0.51077(19) 0.0466(6) Uani d . 1 . .
H H10 0.8100 0.7885 0.4782 0.056 Uiso calc R 1 . .
O O1 -0.0364(2) 0.41748(8) 0.63597(11) 0.0330(3) Uani d . 1 . .
O O3 0.5668(2) 0.41313(9) 0.65772(12) 0.0361(3) Uani d . 1 . .
O O2 0.17615(18) 0.46901(8) 0.55187(10) 0.0279(3) Uani d . 1 . .
O O4 0.5555(2) 0.53373(10) 0.60322(11) 0.0400(4) Uani d . 1 . .
C C6 0.3977(3) 0.50255(11) 0.74051(14) 0.0250(4) Uani d . 1 . .
N N3 0.1434(2) 0.65808(10) 0.60339(13) 0.0311(4) Uani d . 1 . .
C C7 0.1086(2) 0.45463(11) 0.63060(14) 0.0233(4) Uani d . 1 . .
N N1 0.0788(3) 0.57744(11) 0.96042(15) 0.0440(5) Uani d . 1 . .
C C1 0.2082(2) 0.48689(11) 0.72851(13) 0.0233(4) Uani d . 1 . .
N N2 0.4489(3) 0.69724(10) 0.52417(14) 0.0365(4) Uani d . 1 . .
C C2 0.1054(3) 0.50831(11) 0.80376(14) 0.0269(4) Uani d . 1 . .
H H2 -0.0194 0.4966 0.7979 0.032 Uiso calc R 1 . .
C C3 0.1915(3) 0.54717(13) 0.88696(15) 0.0327(4) Uani d . 1 . .
C C14 0.2403(3) 0.71869(12) 0.64530(15) 0.0327(4) Uani d . 1 . .
C C4 0.3784(3) 0.56177(15) 0.90138(17) 0.0415(5) Uani d . 1 . .
H H4 0.4336 0.5869 0.9593 0.050 Uiso calc R 1 . .
C C5 0.4821(3) 0.53847(14) 0.82832(16) 0.0373(5) Uani d . 1 . .
H H5 0.6086 0.5468 0.8377 0.045 Uiso calc R 1 . .
C C16 0.0198(4) 0.73882(15) 0.75846(19) 0.0498(6) Uani d . 1 . .
H H16 -0.0202 0.7655 0.8115 0.060 Uiso calc R 1 . .
C C17 -0.0804(3) 0.67790(14) 0.71452(18) 0.0434(5) Uani d . 1 . .
H H17 -0.1898 0.6630 0.7365 0.052 Uiso calc R 1 . .
C C18 -0.0145(3) 0.63920(12) 0.63669(16) 0.0348(5) Uani d . 1 . .
H H18 -0.0828 0.5983 0.6062 0.042 Uiso calc R 1 . .
C C15 0.1801(4) 0.76022(14) 0.72341(18) 0.0460(6) Uani d . 1 . .
H H15 0.2477 0.8021 0.7517 0.055 Uiso calc R 1 . .
O O5 -0.0883(3) 0.57084(11) 0.94263(14) 0.0521(5) Uani d . 1 . .
C C8 0.5143(2) 0.48150(12) 0.66069(14) 0.0273(4) Uani d . 1 . .
C C13 0.4092(3) 0.74003(12) 0.60168(16) 0.0331(4) Uani d . 1 . .
O O6 0.1566(3) 0.60768(16) 1.03689(18) 0.0875(8) Uani d . 1 . .
C C12 0.5195(3) 0.80256(13) 0.63640(18) 0.0418(5) Uani d . 1 . .
H H12 0.4917 0.8317 0.6905 0.050 Uiso calc R 1 . .
C C9 0.5963(3) 0.71551(14) 0.48055(19) 0.0444(6) Uani d . 1 . .
H H9 0.6238 0.6853 0.4273 0.053 Uiso calc R 1 . .
C C11 0.6697(3) 0.82089(14) 0.5902(2) 0.0462(6) Uani d . 1 . .
H H11 0.7437 0.8627 0.6125 0.055 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O2 3_566 . 89.78(5) ?
O1 Cd1 O3 3_566 3_666 79.46(5) ?
O2 Cd1 O3 . 3_666 124.57(5) ?
O1 Cd1 N2 3_566 . 118.03(6) ?
O2 Cd1 N2 . . 146.28(6) ?
O3 Cd1 N2 3_666 . 81.69(6) ?
O1 Cd1 N3 3_566 . 94.91(6) ?
O2 Cd1 N3 . . 91.34(5) ?
O3 Cd1 N3 3_666 . 143.29(6) ?
N2 Cd1 N3 . . 68.99(6) ?
O1 Cd1 O4 3_566 . 160.78(5) ?
O2 Cd1 O4 . . 77.10(5) ?
O3 Cd1 O4 3_666 . 96.33(5) ?
N2 Cd1 O4 . . 79.41(6) ?
N3 Cd1 O4 . . 99.33(6) ?
C11 C10 C9 . . 118.3(2) ?
C11 C10 H10 . . 120.9 ?
C9 C10 H10 . . 120.9 ?
C7 O1 Cd1 . 3_566 123.37(12) ?
C8 O3 Cd1 . 3_666 99.45(12) ?
C7 O2 Cd1 . . 132.87(12) ?
C8 O4 Cd1 . . 112.52(12) ?
C5 C6 C1 . . 119.77(17) ?
C5 C6 C8 . . 118.59(17) ?
C1 C6 C8 . . 121.64(17) ?
C18 N3 C14 . . 118.85(18) ?
C18 N3 Cd1 . . 123.62(14) ?
C14 N3 Cd1 . . 117.07(14) ?
O2 C7 O1 . . 126.20(17) ?
O2 C7 C1 . . 117.06(16) ?
O1 C7 C1 . . 116.71(16) ?
O6 N1 O5 . . 122.8(2) ?
O6 N1 C3 . . 118.4(2) ?
O5 N1 C3 . . 118.72(19) ?
C2 C1 C6 . . 119.66(17) ?
C2 C1 C7 . . 118.75(16) ?
C6 C1 C7 . . 121.28(16) ?
C9 N2 C13 . . 118.92(19) ?
C9 N2 Cd1 . . 121.94(15) ?
C13 N2 Cd1 . . 118.37(14) ?
C3 C2 C1 . . 118.88(18) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 122.41(18) ?
C2 C3 N1 . . 118.68(19) ?
C4 C3 N1 . . 118.84(19) ?
N3 C14 C15 . . 120.9(2) ?
N3 C14 C13 . . 116.74(18) ?
C15 C14 C13 . . 122.3(2) ?
C3 C4 C5 . . 118.8(2) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
C4 C5 C6 . . 120.3(2) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C17 C16 C15 . . 119.6(2) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C16 C17 C18 . . 118.3(2) ?
C16 C17 H17 . . 120.8 ?
C18 C17 H17 . . 120.8 ?
N3 C18 C17 . . 122.8(2) ?
N3 C18 H18 . . 118.6 ?
C17 C18 H18 . . 118.6 ?
C16 C15 C14 . . 119.5(2) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
O3 C8 O4 . . 124.44(18) ?
O3 C8 C6 . . 117.51(17) ?
O4 C8 C6 . . 118.04(18) ?
N2 C13 C12 . . 120.7(2) ?
N2 C13 C14 . . 116.68(19) ?
C12 C13 C14 . . 122.6(2) ?
C11 C12 C13 . . 119.6(2) ?
C11 C12 H12 . . 120.2 ?
C13 C12 H12 . . 120.2 ?
N2 C9 C10 . . 123.1(2) ?
N2 C9 H9 . . 118.5 ?
C10 C9 H9 . . 118.5 ?
C10 C11 C12 . . 119.4(2) ?
C10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 3_566 2.2820(15) y
Cd1 O2 . 2.3165(14) y
Cd1 O3 3_666 2.3570(15) y
Cd1 O4 . 2.4753(16) y
Cd1 N2 . 2.3659(18) y
Cd1 N3 . 2.3979(17) y
C10 C11 . 1.372(4) ?
C10 C9 . 1.378(3) ?
C10 H10 . 0.9300 ?
O1 C7 . 1.255(2) ?
O3 C8 . 1.251(2) ?
O2 C7 . 1.252(2) ?
O4 C8 . 1.254(2) ?
C6 C5 . 1.396(3) ?
C6 C1 . 1.403(3) ?
C6 C8 . 1.505(3) ?
N3 C18 . 1.339(3) ?
N3 C14 . 1.347(3) ?
C7 C1 . 1.515(3) ?
N1 O6 . 1.218(3) ?
N1 O5 . 1.220(3) ?
N1 C3 . 1.469(3) ?
C1 C2 . 1.392(3) ?
N2 C9 . 1.337(3) ?
N2 C13 . 1.342(3) ?
C2 C3 . 1.377(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.380(3) ?
C14 C15 . 1.393(3) ?
C14 C13 . 1.489(3) ?
C4 C5 . 1.382(3) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C16 C17 . 1.373(4) ?
C16 C15 . 1.377(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.384(3) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C15 H15 . 0.9300 ?
C13 C12 . 1.395(3) ?
C12 C11 . 1.375(4) ?
C12 H12 . 0.9300 ?
C9 H9 . 0.9300 ?
C11 H11 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H5 O5 1_655 0.93 2.49 3.349(3) 154
C9 H9 O3 3_666 0.93 2.39 3.037(3) 126
C12 H12 O3 2_656 0.93 2.56 3.490(3) 177
C15 H15 O3 2_656 0.93 2.56 3.493(3) 176
C18 H18 O2 3_566 0.93 2.43 3.235(3) 145
