#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/33/2233322.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_2233322
loop_
_publ_author_name
'Hou, Shao-Gang'
'Jin, Mei-Fang'
_publ_section_title
;
 Poly[(2,2'-bipyridine-κ²N,N')(μ₃-2,4,6-trimethylisophthalato-κ⁵O¹,O^1'^:O¹:O³,O^3'^)cadmium]
;
_journal_coeditor_code           XU5394
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m84
_journal_page_last               m85
_journal_paper_doi               10.1107/S1600536811054183
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C11 H10 O4) (C10 H8 N2)]'
_chemical_formula_moiety         'C21 H18 Cd N2 O4'
_chemical_formula_sum            'C21 H18 Cd N2 O4'
_chemical_formula_weight         474.77
_chemical_name_systematic
;
Poly[(2,2'-bipyridine-κ²N,N')(μ₃-2,4,6-
trimethylisophthalato-
κ⁵O¹,O^1'^:O¹:O³,O^3'^)cadmium]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1985(8)
_cell_length_b                   15.5714(9)
_cell_length_c                   18.1926(11)
_cell_measurement_reflns_used    5089
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.2
_cell_volume                     3738.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14349
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0449
_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)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                2454
_reflns_number_total             4299
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5394.cif
_cod_data_source_block           I
_cod_database_code               2233322
_cod_database_fobs_code          2233322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_symmetry_multiplicity
Cd Cd1 0.50573(2) 0.584163(18) 0.575068(16) 0.03177(11) Uani d . 1 1
C C1 0.3060(4) 0.7000(3) 0.6257(3) 0.0496(14) Uani d . 1 1
H H1A 0.3218 0.7291 0.5826 0.060 Uiso calc R 1 1
C C2 0.2259(4) 0.7293(3) 0.6667(3) 0.0569(15) Uani d . 1 1
H H2A 0.1873 0.7758 0.6512 0.068 Uiso calc R 1 1
C C3 0.2046(4) 0.6877(3) 0.7314(3) 0.0634(16) Uani d . 1 1
H H3A 0.1518 0.7064 0.7613 0.076 Uiso calc R 1 1
C C4 0.2620(4) 0.6187(3) 0.7511(3) 0.0586(15) Uani d . 1 1
H H4A 0.2489 0.5903 0.7951 0.070 Uiso calc R 1 1
C C5 0.3391(3) 0.5909(3) 0.7063(2) 0.0385(11) Uani d . 1 1
C C6 0.4024(4) 0.5140(3) 0.7238(2) 0.0396(11) Uani d . 1 1
C C7 0.3857(4) 0.4630(3) 0.7852(3) 0.0471(13) Uani d . 1 1
H H7A 0.3346 0.4768 0.8183 0.057 Uiso calc R 1 1
C C8 0.4453(4) 0.3916(3) 0.7965(3) 0.0541(15) Uani d . 1 1
H H8A 0.4352 0.3573 0.8377 0.065 Uiso calc R 1 1
C C9 0.5189(4) 0.3718(3) 0.7472(3) 0.0622(16) Uani d . 1 1
H H9A 0.5590 0.3232 0.7533 0.075 Uiso calc R 1 1
C C10 0.5323(5) 0.4249(4) 0.6888(3) 0.082(2) Uani d . 1 1
H H10A 0.5835 0.4116 0.6555 0.098 Uiso calc R 1 1
C C11 0.6847(3) 0.4899(3) 0.5399(2) 0.0311(10) Uani d . 1 1
C C12 0.7761(3) 0.4466(3) 0.5081(2) 0.0335(11) Uani d . 1 1
C C13 0.8065(3) 0.3639(3) 0.5314(2) 0.0344(11) Uani d . 1 1
C C14 0.8932(3) 0.3269(3) 0.5012(3) 0.0387(12) Uani d . 1 1
C C15 0.9490(4) 0.3712(3) 0.4471(3) 0.0581(16) Uani d . 1 1
C C16 0.9164(4) 0.4521(3) 0.4247(3) 0.0699(18) Uani d . 1 1
H H16A 0.9529 0.4813 0.3888 0.084 Uiso calc R 1 1
C C17 0.8299(4) 0.4907(3) 0.4549(3) 0.0543(15) Uani d . 1 1
C C18 0.7974(5) 0.5776(3) 0.4262(3) 0.078(2) Uani d . 1 1
H H18A 0.7381 0.5964 0.4522 0.117 Uiso calc R 1 1
H H18B 0.7823 0.5733 0.3747 0.117 Uiso calc R 1 1
H H18C 0.8511 0.6183 0.4334 0.117 Uiso calc R 1 1
C C19 0.7417(4) 0.3160(3) 0.5853(3) 0.0456(13) Uani d . 1 1
H H19A 0.7717 0.2611 0.5955 0.068 Uiso calc R 1 1
H H19B 0.6753 0.3078 0.5648 0.068 Uiso calc R 1 1
H H19C 0.7365 0.3483 0.6301 0.068 Uiso calc R 1 1
C C20 0.9284(3) 0.2395(3) 0.5264(3) 0.0417(12) Uani d . 1 1
C C21 1.0421(5) 0.3344(4) 0.4112(4) 0.097(3) Uani d . 1 1
H H21A 1.0683 0.3748 0.3761 0.146 Uiso calc R 1 1
H H21B 1.0249 0.2819 0.3866 0.146 Uiso calc R 1 1
H H21C 1.0926 0.3232 0.4479 0.146 Uiso calc R 1 1
N N1 0.3624(3) 0.6324(2) 0.64418(19) 0.0367(9) Uani d . 1 1
N N2 0.4764(3) 0.4950(3) 0.6760(2) 0.0532(12) Uani d . 1 1
O O1 0.6951(3) 0.5405(2) 0.59115(17) 0.0536(9) Uani d . 1 1
O O2 0.5988(2) 0.47532(18) 0.51372(16) 0.0412(8) Uani d . 1 1
O O3 0.9433(3) 0.2269(2) 0.5937(2) 0.0580(10) Uani d . 1 1
O O4 0.9409(3) 0.18136(19) 0.48063(19) 0.0618(11) Uani d . 1 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
O2 Cd1 N2 5_666 . 102.23(14)
O2 Cd1 O3 5_666 8_765 130.54(12)
N2 Cd1 O3 . 8_765 119.81(14)
O2 Cd1 O2 5_666 . 72.22(12)
N2 Cd1 O2 . . 91.79(12)
O3 Cd1 O2 8_765 . 126.60(12)
O2 Cd1 N1 5_666 . 91.21(11)
N2 Cd1 N1 . . 69.02(13)
O3 Cd1 N1 8_765 . 81.58(12)
O2 Cd1 N1 . . 151.76(11)
O2 Cd1 O4 5_666 8_765 85.85(11)
N2 Cd1 O4 . 8_765 171.39(14)
O3 Cd1 O4 8_765 8_765 54.62(11)
O2 Cd1 O4 . 8_765 87.81(12)
N1 Cd1 O4 . 8_765 114.27(12)
O2 Cd1 O1 5_666 . 123.00(10)
N2 Cd1 O1 . . 85.17(13)
O3 Cd1 O1 8_765 . 87.47(12)
O2 Cd1 O1 . . 50.95(10)
N1 Cd1 O1 . . 141.36(11)
O4 Cd1 O1 8_765 . 87.91(12)
O2 Cd1 C20 5_666 8_765 108.60(14)
N2 Cd1 C20 . 8_765 146.97(16)
O3 Cd1 C20 8_765 8_765 27.47(12)
O2 Cd1 C20 . 8_765 108.48(13)
N1 Cd1 C20 . 8_765 98.32(13)
O4 Cd1 C20 8_765 8_765 27.16(12)
O1 Cd1 C20 . 8_765 87.82(12)
N1 C1 C2 . . 123.8(4)
N1 C1 H1A . . 118.1
C2 C1 H1A . . 118.1
C1 C2 C3 . . 117.9(5)
C1 C2 H2A . . 121.1
C3 C2 H2A . . 121.1
C4 C3 C2 . . 118.9(5)
C4 C3 H3A . . 120.5
C2 C3 H3A . . 120.5
C3 C4 C5 . . 120.3(5)
C3 C4 H4A . . 119.9
C5 C4 H4A . . 119.9
N1 C5 C4 . . 121.2(4)
N1 C5 C6 . . 116.1(4)
C4 C5 C6 . . 122.7(4)
N2 C6 C7 . . 120.8(4)
N2 C6 C5 . . 116.4(4)
C7 C6 C5 . . 122.8(4)
C8 C7 C6 . . 119.4(5)
C8 C7 H7A . . 120.3
C6 C7 H7A . . 120.3
C9 C8 C7 . . 119.6(5)
C9 C8 H8A . . 120.2
C7 C8 H8A . . 120.2
C10 C9 C8 . . 118.1(5)
C10 C9 H9A . . 120.9
C8 C9 H9A . . 120.9
N2 C10 C9 . . 124.1(5)
N2 C10 H10A . . 118.0
C9 C10 H10A . . 118.0
O1 C11 O2 . . 120.5(4)
O1 C11 C12 . . 119.5(4)
O2 C11 C12 . . 120.0(4)
C17 C12 C13 . . 121.1(4)
C17 C12 C11 . . 117.4(4)
C13 C12 C11 . . 121.5(4)
C14 C13 C12 . . 119.4(4)
C14 C13 C19 . . 121.4(4)
C12 C13 C19 . . 119.1(4)
C13 C14 C15 . . 120.2(4)
C13 C14 C20 . . 120.3(4)
C15 C14 C20 . . 119.5(4)
C16 C15 C14 . . 119.0(5)
C16 C15 C21 . . 118.0(5)
C14 C15 C21 . . 123.0(5)
C15 C16 C17 . . 121.6(5)
C15 C16 H16A . . 119.2
C17 C16 H16A . . 119.2
C12 C17 C16 . . 118.7(4)
C12 C17 C18 . . 122.7(4)
C16 C17 C18 . . 118.6(5)
C17 C18 H18A . . 109.5
C17 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C17 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
C13 C19 H19A . . 109.5
C13 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C13 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
O4 C20 O3 . . 121.3(4)
O4 C20 C14 . . 119.6(5)
O3 C20 C14 . . 119.0(4)
O4 C20 Cd1 . 8_755 61.8(2)
O3 C20 Cd1 . 8_755 59.6(2)
C14 C20 Cd1 . 8_755 178.4(4)
C15 C21 H21A . . 109.5
C15 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C15 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C1 N1 C5 . . 117.8(4)
C1 N1 Cd1 . . 123.9(3)
C5 N1 Cd1 . . 118.3(3)
C10 N2 C6 . . 117.9(4)
C10 N2 Cd1 . . 122.0(3)
C6 N2 Cd1 . . 120.0(3)
C11 O1 Cd1 . . 88.5(3)
C11 O2 Cd1 . 5_666 151.4(3)
C11 O2 Cd1 . . 99.2(3)
Cd1 O2 Cd1 5_666 . 107.78(12)
C20 O3 Cd1 . 8_755 93.0(3)
C20 O4 Cd1 . 8_755 91.1(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 N1 . 2.393(4) y
Cd1 N2 . 2.334(4) y
Cd1 O1 . 2.607(3) y
Cd1 O2 5_666 2.317(3) y
Cd1 O2 . 2.372(3) y
Cd1 O3 8_765 2.347(3) y
Cd1 O4 8_765 2.396(3) y
C1 N1 . 1.333(5) ?
C1 C2 . 1.371(6) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.372(6) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.363(7) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.374(6) ?
C4 H4A . 0.9300 ?
C5 N1 . 1.338(5) ?
C5 C6 . 1.494(6) ?
C6 N2 . 1.341(5) ?
C6 C7 . 1.388(6) ?
C7 C8 . 1.377(6) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.357(7) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.359(7) ?
C9 H9A . 0.9300 ?
C10 N2 . 1.339(6) ?
C10 H10A . 0.9300 ?
C11 O1 . 1.228(5) ?
C11 O2 . 1.250(5) ?
C11 C12 . 1.499(6) ?
C12 C17 . 1.382(6) ?
C12 C13 . 1.414(5) ?
C13 C14 . 1.394(6) ?
C13 C19 . 1.500(6) ?
C14 C15 . 1.409(6) ?
C14 C20 . 1.510(6) ?
C15 C16 . 1.392(7) ?
C15 C21 . 1.505(7) ?
C16 C17 . 1.402(7) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.514(6) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 O4 . 1.241(5) ?
C20 O3 . 1.255(5) ?
C20 Cd1 8_755 2.718(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
O2 Cd1 5_666 2.317(3) ?
O3 Cd1 8_755 2.347(3) ?
O4 Cd1 8_755 2.396(3) ?
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
C4 H4A O1 6_557 0.93 2.32 3.240(6) 169
C8 H8A O3 6_557 0.93 2.39 3.251(6) 155
