#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/02/2020253.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_2020253
loop_
_publ_author_name
'Hou, Xue-Li'
'Wang, Hui-Ting'
_publ_section_title
;
 Two different one-dimensional CdII halide coordination polymers
 constructed through bridging carboxylate ligands
;
_journal_coeditor_code           KU3167
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615018264
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd Cl2 (C9 H12 N2 O2)]'
_chemical_formula_moiety         'C9 H12 Cd Cl2 N2 O2'
_chemical_formula_sum            'C9 H12 Cd Cl2 N2 O2'
_chemical_formula_weight         363.51
_chemical_name_systematic
catena-Poly[[chloridocadmium(II)]-di-μ-chlorido-[chloridocadmium(II)]-bis[μ₂-4-(dimethylamino)pyridin-1-ium-1-acetate]-κ³O:O,O';κ³O,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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.273(2)
_cell_length_b                   15.081(3)
_cell_length_c                   7.7654(16)
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.35
_cell_volume                     1201.4(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8199
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.6620
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.978
_refine_ls_extinction_coef       0.0819(12)
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0267
_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)+(0.0255P)²+0.4338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                2389
_reflns_number_total             2705
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3167sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1201.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2020253
_cod_database_fobs_code          2020253
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_symmetry_multiplicity
Cd Cd1 0.031494(18) 0.482011(13) 0.24224(2) 0.02572(8) Uani d . 1 1
Cl Cl2 0.27032(7) 0.48204(5) 0.29061(11) 0.03636(17) Uani d . 1 1
Cl Cl1 -0.02696(7) 0.61262(4) 0.04490(9) 0.03150(15) Uani d . 1 1
O O1 -0.00217(18) 0.59393(13) 0.4736(3) 0.0353(5) Uani d . 1 1
C C8 0.1001(2) 0.62695(17) 0.5422(3) 0.0247(6) Uani d . 1 1
N N1 0.2953(2) 0.72499(13) 0.5061(3) 0.0231(5) Uani d . 1 1
C C7 0.1716(2) 0.69114(17) 0.4287(3) 0.0253(6) Uani d . 1 1
H H7A 0.1888 0.6615 0.3214 0.030 Uiso calc R 1 1
H H7B 0.1148 0.7411 0.4008 0.030 Uiso calc R 1 1
N N2 0.6425(2) 0.82156(16) 0.7260(3) 0.0326(5) Uani d . 1 1
C C4 0.4290(3) 0.84663(17) 0.5900(4) 0.0295(6) Uani d . 1 1
H H4 0.4398 0.9078 0.5968 0.035 Uiso calc R 1 1
C C2 0.5078(3) 0.69823(18) 0.6287(4) 0.0292(6) Uani d . 1 1
H H2 0.5721 0.6576 0.6632 0.035 Uiso calc R 1 1
C C3 0.5311(2) 0.79042(18) 0.6510(3) 0.0248(6) Uani d . 1 1
C C5 0.3157(3) 0.81287(17) 0.5217(4) 0.0262(6) Uani d . 1 1
H H5 0.2496 0.8516 0.4844 0.031 Uiso calc R 1 1
C C1 0.3926(3) 0.66909(17) 0.5577(4) 0.0284(6) Uani d . 1 1
H H1 0.3799 0.6084 0.5438 0.034 Uiso calc R 1 1
C C6 0.7460(3) 0.7622(2) 0.7917(4) 0.0420(8) Uani d . 1 1
H H6A 0.7093 0.7163 0.8597 0.063 Uiso calc R 1 1
H H6B 0.8086 0.7952 0.8619 0.063 Uiso calc R 1 1
H H6C 0.7882 0.7361 0.6967 0.063 Uiso calc R 1 1
C C9 0.6632(3) 0.9167(2) 0.7448(5) 0.0472(8) Uani d . 1 1
H H9A 0.6717 0.9428 0.6333 0.071 Uiso calc R 1 1
H H9B 0.7412 0.9272 0.8154 0.071 Uiso calc R 1 1
H H9C 0.5902 0.9427 0.7983 0.071 Uiso calc R 1 1
O O2 0.1422(2) 0.60966(14) 0.6910(2) 0.0357(5) 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'
Cl Cl 0.1484 0.1585 '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
O2 Cd1 Cl2 3_566 . 137.11(6) y
O2 Cd1 O1 3_566 . 95.94(7) ?
Cl2 Cd1 O1 . . 93.73(5) ?
O2 Cd1 O1 3_566 3_566 53.73(7) y
Cl2 Cd1 O1 . 3_566 91.79(5) ?
O1 Cd1 O1 . 3_566 69.52(8) ?
O2 Cd1 Cl1 3_566 . 115.62(6) ?
Cl2 Cd1 Cl1 . . 107.01(3) ?
O1 Cd1 Cl1 . . 82.71(5) ?
O1 Cd1 Cl1 3_566 . 147.48(5) ?
O2 Cd1 Cl1 3_566 3_565 83.60(6) y
Cl2 Cd1 Cl1 . 3_565 95.81(4) y
O1 Cd1 Cl1 . 3_565 166.40(5) ?
O1 Cd1 Cl1 3_566 3_565 119.71(5) y
Cl1 Cd1 Cl1 . 3_565 85.25(3) y
O2 Cd1 C8 3_566 3_566 26.65(7) ?
Cl2 Cd1 C8 . 3_566 115.16(6) ?
O1 Cd1 C8 . 3_566 82.81(7) ?
O1 Cd1 C8 3_566 3_566 27.10(7) ?
Cl1 Cd1 C8 . 3_566 136.06(6) ?
Cl1 Cd1 C8 3_565 3_566 101.74(6) ?
Cd1 Cl1 Cd1 . 3_565 94.75(3) ?
C8 O1 Cd1 . . 115.32(16) ?
C8 O1 Cd1 . 3_566 86.85(16) ?
Cd1 O1 Cd1 . 3_566 110.48(8) ?
O2 C8 O1 . . 123.7(2) ?
O2 C8 C7 . . 121.2(2) ?
O1 C8 C7 . . 115.1(2) ?
O2 C8 Cd1 . 3_566 57.69(13) ?
O1 C8 Cd1 . 3_566 66.05(14) ?
C7 C8 Cd1 . 3_566 177.16(18) ?
C5 N1 C1 . . 118.6(2) ?
C5 N1 C7 . . 120.4(2) ?
C1 N1 C7 . . 121.0(2) ?
N1 C7 C8 . . 114.7(2) ?
N1 C7 H7A . . 108.6 ?
C8 C7 H7A . . 108.6 ?
N1 C7 H7B . . 108.6 ?
C8 C7 H7B . . 108.6 ?
H7A C7 H7B . . 107.6 ?
C3 N2 C9 . . 120.4(3) ?
C3 N2 C6 . . 121.7(2) ?
C9 N2 C6 . . 117.9(2) ?
C5 C4 C3 . . 120.9(2) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
C1 C2 C3 . . 120.4(3) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
N2 C3 C4 . . 122.5(3) ?
N2 C3 C2 . . 122.0(3) ?
C4 C3 C2 . . 115.5(2) ?
N1 C5 C4 . . 122.1(2) ?
N1 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
C2 C1 N1 . . 122.4(2) ?
C2 C1 H1 . . 118.8 ?
N1 C1 H1 . . 118.8 ?
N2 C6 H6A . . 109.5 ?
N2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
N2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C9 H9A . . 109.5 ?
N2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
N2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 O2 Cd1 . 3_566 95.66(16) ?
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 O2 3_566 2.337(2) y
Cd1 Cl2 . 2.4621(9) y
Cd1 O1 . 2.502(2) y
Cd1 O1 3_566 2.519(2) y
Cd1 Cl1 . 2.5476(8) y
Cd1 Cl1 3_565 2.6457(8) y
Cd1 C8 3_566 2.752(3) ?
Cl1 Cd1 3_565 2.6457(8) y
O1 C8 . 1.255(3) ?
O1 Cd1 3_566 2.519(2) y
C8 O2 . 1.240(3) ?
C8 C7 . 1.524(4) ?
C8 Cd1 3_566 2.752(3) ?
N1 C5 . 1.346(3) ?
N1 C1 . 1.352(3) ?
N1 C7 . 1.468(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
N2 C3 . 1.341(3) ?
N2 C9 . 1.456(4) ?
N2 C6 . 1.461(4) ?
C4 C5 . 1.353(4) ?
C4 C3 . 1.410(4) ?
C4 H4 . 0.9300 ?
C2 C1 . 1.352(4) ?
C2 C3 . 1.420(4) ?
C2 H2 . 0.9300 ?
C5 H5 . 0.9300 ?
C1 H1 . 0.9300 ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
O2 Cd1 3_566 2.3372(19) ?
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
C2 H2 Cl2 3_666 0.93 2.67 3.582(3) 167.2
C5 H5 O2 4_575 0.93 2.55 3.263(3) 134.2
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_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 Cd1 Cl1 Cd1 3_566 3_565 -80.56(6)
Cl2 Cd1 Cl1 Cd1 . 3_565 94.64(4)
O1 Cd1 Cl1 Cd1 . 3_565 -173.67(5)
O1 Cd1 Cl1 Cd1 3_566 3_565 -142.63(8)
Cl1 Cd1 Cl1 Cd1 3_565 3_565 0.0
C8 Cd1 Cl1 Cd1 3_566 3_565 -102.00(8)
O2 Cd1 O1 C8 3_566 . 144.06(18)
Cl2 Cd1 O1 C8 . . 5.90(18)
O1 Cd1 O1 C8 3_566 . 96.4(2)
Cl1 Cd1 O1 C8 . . -100.79(18)
Cl1 Cd1 O1 C8 3_565 . -128.6(2)
C8 Cd1 O1 C8 3_566 . 120.81(17)
O2 Cd1 O1 Cd1 3_566 3_566 47.64(8)
Cl2 Cd1 O1 Cd1 . 3_566 -90.52(7)
O1 Cd1 O1 Cd1 3_566 3_566 0.0
Cl1 Cd1 O1 Cd1 . 3_566 162.79(7)
Cl1 Cd1 O1 Cd1 3_565 3_566 134.95(16)
C8 Cd1 O1 Cd1 3_566 3_566 24.39(7)
Cd1 O1 C8 O2 . . -108.2(3)
Cd1 O1 C8 O2 3_566 . 3.0(3)
Cd1 O1 C8 C7 . . 71.6(2)
Cd1 O1 C8 C7 3_566 . -177.2(2)
Cd1 O1 C8 Cd1 . 3_566 -111.19(13)
C5 N1 C7 C8 . . -124.1(3)
C1 N1 C7 C8 . . 58.2(3)
O2 C8 C7 N1 . . 3.6(4)
O1 C8 C7 N1 . . -176.3(2)
Cd1 C8 C7 N1 3_566 . 69(4)
C9 N2 C3 C4 . . -1.0(4)
C6 N2 C3 C4 . . 178.7(3)
C9 N2 C3 C2 . . 179.4(3)
C6 N2 C3 C2 . . -0.9(4)
C5 C4 C3 N2 . . -177.1(3)
C5 C4 C3 C2 . . 2.5(4)
C1 C2 C3 N2 . . 177.8(3)
C1 C2 C3 C4 . . -1.8(4)
C1 N1 C5 C4 . . -1.2(4)
C7 N1 C5 C4 . . -179.0(2)
C3 C4 C5 N1 . . -1.1(4)
C3 C2 C1 N1 . . -0.4(4)
C5 N1 C1 C2 . . 2.0(4)
C7 N1 C1 C2 . . 179.7(3)
O1 C8 O2 Cd1 . 3_566 -3.2(3)
C7 C8 O2 Cd1 . 3_566 176.9(2)
