#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/36/2233658.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_2233658
loop_
_publ_author_name
'Wang, Xing'
'Yan, Yong-Sheng'
'Sun, He-Yi'
'Wang, Shen-Tang'
'Liu, Chun-Bo'
_publ_section_title
;
 Poly[(μ₂-quinoline-3-carboxylato-κ²N:O)(μ₂-quinoline-3-carboxylato-κ³N:O,O')cadmium]
;
_journal_coeditor_code           VN2029
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m163
_journal_paper_doi               10.1107/S1600536812001031
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C10 H6 N O2)2]'
_chemical_formula_moiety         'C20 H12 Cd N2 O4'
_chemical_formula_sum            'C20 H12 Cd N2 O4'
_chemical_formula_weight         456.72
_chemical_name_systematic
;
Poly[(μ₂-quinoline-3-carboxylato-κ²N:O)(μ₂-quinoline-
3-carboxylato-κ³N:O,O')cadmium]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.7080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.5458(19)
_cell_length_b                   8.2274(5)
_cell_length_c                   15.3810(10)
_cell_measurement_reflns_used    6971
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.1971
_cell_measurement_theta_min      2.8163
_cell_volume                     3332.3(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics
'CrystalClear (Rigaku, 2007) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7361
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+0.9823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                2659
_reflns_number_total             3014
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233658
_cod_database_fobs_code          2233658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
C C1 0.34654(8) 0.4503(3) 0.04346(16) 0.0215(5) Uani d . 1 1
C C2 0.32133(8) 0.6060(2) -0.00212(15) 0.0175(4) Uani d . 1 1
C C3 0.34221(7) 0.7571(2) 0.03538(14) 0.0179(4) Uani d . 1 1
H H3 0.3719 0.7577 0.0895 0.021 Uiso calc R 1 1
C C4 0.27770(8) 0.8986(2) -0.08096(14) 0.0171(4) Uani d . 1 1
C C5 0.25472(8) 0.7512(2) -0.12288(15) 0.0184(4) Uani d . 1 1
C C6 0.27767(8) 0.6043(2) -0.08109(15) 0.0196(5) Uani d . 1 1
H H6 0.2630 0.5057 -0.1074 0.023 Uiso calc R 1 1
C C7 0.25462(8) 1.0467(3) -0.12039(16) 0.0229(5) Uani d . 1 1
H H7 0.2697 1.1447 -0.0939 0.028 Uiso calc R 1 1
C C8 0.20978(9) 1.0464(3) -0.19802(16) 0.0285(5) Uani d . 1 1
H H8 0.1940 1.1444 -0.2227 0.034 Uiso calc R 1 1
C C9 0.18757(9) 0.9000(3) -0.24036(17) 0.0305(6) Uani d . 1 1
H H9 0.1577 0.9019 -0.2941 0.037 Uiso calc R 1 1
C C10 0.20908(8) 0.7552(3) -0.20397(16) 0.0251(5) Uani d . 1 1
H H10 0.1938 0.6587 -0.2324 0.030 Uiso calc R 1 1
C C11 0.40746(8) 0.0031(2) -0.24972(14) 0.0197(5) Uani d . 1 1
C C12 0.43039(8) 0.0798(2) -0.15411(14) 0.0176(4) Uani d . 1 1
C C13 0.40592(8) 0.0688(2) -0.09095(14) 0.0186(4) Uani d . 1 1
H H13 0.3751 0.0139 -0.1106 0.022 Uiso calc R 1 1
C C14 0.47532(8) 0.1623(3) -0.12613(15) 0.0203(5) Uani d . 1 1
H H14 0.4921 0.1728 -0.1671 0.024 Uiso calc R 1 1
C C15 0.49631(8) 0.2315(2) -0.03555(14) 0.0191(5) Uani d . 1 1
C C16 0.46983(8) 0.2114(2) 0.02540(14) 0.0175(4) Uani d . 1 1
C C17 0.49105(8) 0.2735(2) 0.11748(15) 0.0223(5) Uani d . 1 1
H H17 0.4741 0.2599 0.1579 0.027 Uiso calc R 1 1
C C18 0.53653(9) 0.3542(3) 0.14796(16) 0.0273(5) Uani d . 1 1
H H18 0.5507 0.3935 0.2094 0.033 Uiso calc R 1 1
C C19 0.56197(9) 0.3778(3) 0.08655(18) 0.0305(6) Uani d . 1 1
H H19 0.5925 0.4344 0.1074 0.037 Uiso calc R 1 1
C C20 0.54238(8) 0.3188(3) -0.00257(17) 0.0275(5) Uani d . 1 1
H H20 0.5595 0.3361 -0.0424 0.033 Uiso calc R 1 1
N N1 0.32245(6) 0.89871(19) -0.00119(12) 0.0168(4) Uani d . 1 1
N N2 0.42383(6) 0.13141(19) -0.00532(12) 0.0174(4) Uani d . 1 1
O O1 0.32218(6) 0.32240(18) 0.00681(12) 0.0311(4) Uani d . 1 1
O O2 0.38802(6) 0.45193(19) 0.11082(12) 0.0291(4) Uani d . 1 1
O O3 0.36675(6) -0.07521(18) -0.27266(10) 0.0245(3) Uani d . 1 1
O O4 0.43035(6) 0.02228(19) -0.30471(10) 0.0268(4) Uani d . 1 1
Cd Cd1 0.371129(5) 0.122196(17) 0.077597(10) 0.01700(7) 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 C1 O1 . . 124.4(2)
O2 C1 C2 . . 120.84(19)
O1 C1 C2 . . 114.72(19)
C6 C2 C3 . . 118.19(18)
C6 C2 C1 . . 120.99(19)
C3 C2 C1 . . 120.81(19)
N1 C3 C2 . . 124.21(19)
N1 C3 H3 . . 117.9
C2 C3 H3 . . 117.9
N1 C4 C7 . . 119.89(18)
N1 C4 C5 . . 120.76(18)
C7 C4 C5 . . 119.35(19)
C6 C5 C4 . . 118.53(19)
C6 C5 C10 . . 122.08(19)
C4 C5 C10 . . 119.38(19)
C2 C6 C5 . . 120.16(19)
C2 C6 H6 . . 119.9
C5 C6 H6 . . 119.9
C8 C7 C4 . . 119.8(2)
C8 C7 H7 . . 120.1
C4 C7 H7 . . 120.1
C7 C8 C9 . . 120.6(2)
C7 C8 H8 . . 119.7
C9 C8 H8 . . 119.7
C10 C9 C8 . . 120.8(2)
C10 C9 H9 . . 119.6
C8 C9 H9 . . 119.6
C9 C10 C5 . . 120.0(2)
C9 C10 H10 . . 120.0
C5 C10 H10 . . 120.0
O3 C11 O4 . . 122.58(19)
O3 C11 C12 . . 119.90(19)
O4 C11 C12 . . 117.52(19)
O3 C11 Cd1 . 6 63.76(11)
O4 C11 Cd1 . 6 58.81(11)
C12 C11 Cd1 . 6 176.28(16)
C14 C12 C13 . . 118.20(19)
C14 C12 C11 . . 121.32(19)
C13 C12 C11 . . 120.49(19)
N2 C13 C12 . . 124.2(2)
N2 C13 H13 . . 117.9
C12 C13 H13 . . 117.9
C12 C14 C15 . . 120.2(2)
C12 C14 H14 . . 119.9
C15 C14 H14 . . 119.9
C14 C15 C20 . . 123.0(2)
C14 C15 C16 . . 118.29(19)
C20 C15 C16 . . 118.76(19)
N2 C16 C17 . . 120.15(18)
N2 C16 C15 . . 120.50(18)
C17 C16 C15 . . 119.35(19)
C18 C17 C16 . . 120.3(2)
C18 C17 H17 . . 119.9
C16 C17 H17 . . 119.9
C17 C18 C19 . . 120.2(2)
C17 C18 H18 . . 119.9
C19 C18 H18 . . 119.9
C20 C19 C18 . . 120.7(2)
C20 C19 H19 . . 119.6
C18 C19 H19 . . 119.6
C19 C20 C15 . . 120.7(2)
C19 C20 H20 . . 119.7
C15 C20 H20 . . 119.7
C3 N1 C4 . . 118.13(17)
C3 N1 Cd1 . 1_565 113.66(13)
C4 N1 Cd1 . 1_565 128.17(13)
C13 N2 C16 . . 118.63(17)
C13 N2 Cd1 . . 116.90(14)
C16 N2 Cd1 . . 124.15(13)
C1 O1 Cd1 . . 105.75(14)
C11 O3 Cd1 . 6 88.09(12)
C11 O4 Cd1 . 6 92.87(13)
O1 Cd1 O4 . 6_556 159.22(6)
O1 Cd1 N2 . . 97.38(6)
O4 Cd1 N2 6_556 . 90.81(5)
O1 Cd1 N1 . 1_545 101.45(6)
O4 Cd1 N1 6_556 1_545 96.41(6)
N2 Cd1 N1 . 1_545 97.04(6)
O1 Cd1 O3 . 6_556 110.18(6)
O4 Cd1 O3 6_556 6_556 56.46(5)
N2 Cd1 O3 . 6_556 145.40(6)
N1 Cd1 O3 1_545 6_556 97.50(6)
O1 Cd1 C11 . 6_556 136.51(7)
O4 Cd1 C11 6_556 6_556 28.31(6)
N2 Cd1 C11 . 6_556 118.46(6)
N1 Cd1 C11 1_545 6_556 97.88(6)
O3 Cd1 C11 6_556 6_556 28.14(6)
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
C1 O2 . 1.236(3) ?
C1 O1 . 1.267(3) ?
C1 C2 . 1.504(3) ?
C2 C6 . 1.364(3) ?
C2 C3 . 1.403(3) ?
C3 N1 . 1.322(3) ?
C3 H3 . 0.9300 ?
C4 N1 . 1.388(3) ?
C4 C7 . 1.407(3) ?
C4 C5 . 1.411(3) ?
C5 C6 . 1.406(3) ?
C5 C10 . 1.414(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.373(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.399(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.358(3) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 O3 . 1.255(3) ?
C11 O4 . 1.262(2) ?
C11 C12 . 1.499(3) ?
C11 Cd1 6 2.658(2) ?
C12 C14 . 1.366(3) ?
C12 C13 . 1.401(3) ?
C13 N2 . 1.320(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.407(3) ?
C14 H14 . 0.9300 ?
C15 C20 . 1.410(3) ?
C15 C16 . 1.423(3) ?
C16 N2 . 1.379(3) ?
C16 C17 . 1.404(3) ?
C17 C18 . 1.370(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.410(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.355(3) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
N1 Cd1 1_565 2.3410(16) ?
O3 Cd1 6 2.3858(15) ?
O4 Cd1 6 2.2770(15) ?
Cd1 N1 1_545 2.3410(16) yes
Cd1 N2 . 2.3188(17) yes
Cd1 O1 . 2.1625(15) yes
Cd1 O3 6_556 2.3858(15) yes
Cd1 O4 6_556 2.2770(15) yes
Cd1 C11 6_556 2.658(2) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
O2 C1 C2 C6 . 174.6(2)
O1 C1 C2 C6 . -4.8(3)
O2 C1 C2 C3 . -5.2(3)
O1 C1 C2 C3 . 175.38(19)
C6 C2 C3 N1 . -0.4(3)
C1 C2 C3 N1 . 179.44(18)
N1 C4 C5 C6 . 1.1(3)
C7 C4 C5 C6 . -178.4(2)
N1 C4 C5 C10 . 179.84(19)
C7 C4 C5 C10 . 0.3(3)
C3 C2 C6 C5 . 0.0(3)
C1 C2 C6 C5 . -179.81(18)
C4 C5 C6 C2 . -0.4(3)
C10 C5 C6 C2 . -179.1(2)
N1 C4 C7 C8 . -178.5(2)
C5 C4 C7 C8 . 1.0(3)
C4 C7 C8 C9 . -2.1(4)
C7 C8 C9 C10 . 1.9(4)
C8 C9 C10 C5 . -0.6(4)
C6 C5 C10 C9 . 178.2(2)
C4 C5 C10 C9 . -0.5(3)
O3 C11 C12 C14 . 178.30(19)
O4 C11 C12 C14 . -2.3(3)
O3 C11 C12 C13 . -1.9(3)
O4 C11 C12 C13 . 177.47(19)
C14 C12 C13 N2 . -0.9(3)
C11 C12 C13 N2 . 179.27(18)
C13 C12 C14 C15 . 1.0(3)
C11 C12 C14 C15 . -179.23(19)
C12 C14 C15 C20 . -179.7(2)
C12 C14 C15 C16 . 0.7(3)
C14 C15 C16 N2 . -2.5(3)
C20 C15 C16 N2 . 177.84(19)
C14 C15 C16 C17 . 177.42(19)
C20 C15 C16 C17 . -2.3(3)
N2 C16 C17 C18 . -179.46(19)
C15 C16 C17 C18 . 0.7(3)
C16 C17 C18 C19 . 1.1(3)
C17 C18 C19 C20 . -1.2(4)
C18 C19 C20 C15 . -0.5(4)
C14 C15 C20 C19 . -177.5(2)
C16 C15 C20 C19 . 2.2(3)
C2 C3 N1 C4 . 1.1(3)
C2 C3 N1 Cd1 1_565 -176.85(15)
C7 C4 N1 C3 . 178.10(19)
C5 C4 N1 C3 . -1.4(3)
C7 C4 N1 Cd1 1_565 -4.3(3)
C5 C4 N1 Cd1 1_565 176.15(14)
C12 C13 N2 C16 . -0.8(3)
C12 C13 N2 Cd1 . 172.89(16)
C17 C16 N2 C13 . -177.34(19)
C15 C16 N2 C13 . 2.5(3)
C17 C16 N2 Cd1 . 9.4(3)
C15 C16 N2 Cd1 . -170.71(14)
O2 C1 O1 Cd1 . -5.0(3)
C2 C1 O1 Cd1 . 174.42(14)
O4 C11 O3 Cd1 6 -0.1(2)
C12 C11 O3 Cd1 6 179.26(17)
O3 C11 O4 Cd1 6 0.1(2)
C12 C11 O4 Cd1 6 -179.27(15)
C1 O1 Cd1 O4 6_556 33.2(2)
C1 O1 Cd1 N2 . -79.22(14)
C1 O1 Cd1 N1 1_545 -177.98(13)
C1 O1 Cd1 O3 6_556 79.52(14)
C1 O1 Cd1 C11 6_556 67.38(17)
C13 N2 Cd1 O1 . -77.63(15)
C16 N2 Cd1 O1 . 95.72(15)
C13 N2 Cd1 O4 6_556 121.51(15)
C16 N2 Cd1 O4 6_556 -65.14(15)
C13 N2 Cd1 N1 1_545 24.95(15)
C16 N2 Cd1 N1 1_545 -161.70(15)
C13 N2 Cd1 O3 6_556 139.20(14)
C16 N2 Cd1 O3 6_556 -47.45(19)
C13 N2 Cd1 C11 6_556 127.90(14)
C16 N2 Cd1 C11 6_556 -58.75(16)
