#------------------------------------------------------------------------------
#$Date: 2021-05-18 10:55:27 +0300 (Tue, 18 May 2021) $
#$Revision: 265295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562630.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_1562630
loop_
_publ_author_name
'Yuan, Hong-Yan'
'Han, Min-Min'
'Jiang, Xian-Rong'
'Jiang, Zhan-Guo'
'Feng, Yun-Long'
_publ_section_title
;
 Six new coordination polymers constructed by
 3-carboxyl-5-oxycarboxymethylpyridinio-1-carboxylate: Crystal structures,
 topologies, photoluminescent and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              191
_journal_page_last               199
_journal_paper_doi               10.1016/j.jssc.2013.03.035
_journal_volume                  202
_journal_year                    2013
_chemical_formula_moiety         'C10 H9 Cd N O8 '
_chemical_formula_sum            'C10 H9 Cd N O8'
_chemical_formula_weight         383.58
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.736(5)
_cell_angle_beta                 93.412(6)
_cell_angle_gamma                91.569(6)
_cell_formula_units_Z            2
_cell_length_a                   4.9806(6)
_cell_length_b                   11.0207(13)
_cell_length_c                   11.8300(15)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.89
_cell_volume                     592.43(13)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9446
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .629
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          .251
_exptl_crystal_size_mid          .229
_exptl_crystal_size_min          .064
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_gt           0.0168
_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)+(0.0258P)²+0.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                2598
_reflns_number_total             2703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-191.CIF
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        592.43(12)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562630
_refine_ls_r_factor_ref          0.0178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.53219(3) 0.121256(12) -0.221051(11) 0.02624(5) Uani 1 1 d . . .
O1W O 0.8551(3) 0.10166(17) -0.35457(14) 0.0385(3) Uani 1 1 d D . .
H1WA H 0.977(4) 0.049(2) -0.355(2) 0.046 Uiso 1 1 d D . .
H1WB H 0.789(5) 0.076(3) -0.428(3) 0.046 Uiso 1 1 d D . .
O1 O 0.1529(3) 0.07048(13) -0.13619(12) 0.0309(3) Uani 1 1 d . . .
O2 O -0.2161(3) 0.16624(15) -0.04960(13) 0.0345(3) Uani 1 1 d . . .
O3 O -0.4360(4) 0.71151(15) 0.27491(16) 0.0458(4) Uani 1 1 d . . .
O4 O -0.2491(4) 0.63462(18) 0.09720(17) 0.0583(5) Uani 1 1 d . . .
O5 O -0.2671(4) 0.38187(13) 0.45305(13) 0.0396(4) Uani 1 1 d . . .
O6 O -0.3077(3) 0.03748(12) 0.39808(12) 0.0299(3) Uani 1 1 d . . .
O7 O -0.5353(3) 0.14454(17) 0.30492(15) 0.0436(4) Uani 1 1 d . . .
N1 N 0.0389(3) 0.32145(14) 0.16635(13) 0.0237(3) Uani 1 1 d . . .
C1 C -0.0414(4) 0.42539(18) 0.14374(17) 0.0273(4) Uani 1 1 d . . .
H1A H 0.0127 0.4370 0.0747 0.033 Uiso 1 1 calc R . .
C2 C -0.2047(4) 0.51517(17) 0.22342(17) 0.0269(4) Uani 1 1 d . . .
C3 C -0.2796(4) 0.49718(17) 0.32600(18) 0.0295(4) Uani 1 1 d . . .
H3A H -0.3888 0.5571 0.3803 0.035 Uiso 1 1 calc R . .
C4 C -0.1924(4) 0.38967(17) 0.34864(17) 0.0276(4) Uani 1 1 d . . .
C5 C -0.0329(4) 0.30036(17) 0.26506(17) 0.0268(4) Uani 1 1 d . . .
H5A H 0.0239 0.2265 0.2773 0.032 Uiso 1 1 calc R . .
C6 C 0.1981(4) 0.22196(18) 0.07444(16) 0.0257(3) Uani 1 1 d . . .
H6A H 0.2611 0.1594 0.1075 0.031 Uiso 1 1 calc R . .
H6B H 0.3545 0.2665 0.0599 0.031 Uiso 1 1 calc R . .
C7 C 0.0308(3) 0.14651(17) -0.04836(16) 0.0240(3) Uani 1 1 d . . .
C8 C -0.3024(4) 0.62971(18) 0.1950(2) 0.0328(4) Uani 1 1 d . . .
C9 C -0.2052(4) 0.26628(18) 0.47326(17) 0.0309(4) Uani 1 1 d . . .
H9A H -0.2404 0.2810 0.5574 0.037 Uiso 1 1 calc R . .
H9B H -0.0148 0.2522 0.4646 0.037 Uiso 1 1 calc R . .
C10 C -0.3671(4) 0.14200(18) 0.38408(16) 0.0271(4) Uani 1 1 d . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O2 Cd1 O3 118.19(6) 1_655 2_565
O2 Cd1 O1W 100.35(5) 1_655 .
O3 Cd1 O1W 79.95(6) 2_565 .
O2 Cd1 O6 148.19(5) 1_655 2
O3 Cd1 O6 93.53(6) 2_565 2
O1W Cd1 O6 81.71(6) . 2
O2 Cd1 O1 91.73(5) 1_655 .
O3 Cd1 O1 107.88(5) 2_565 .
O1W Cd1 O1 160.45(6) . .
O6 Cd1 O1 79.96(5) 2 .
Cd1 O1W H1WA 115.3(18) . .
Cd1 O1W H1WB 111.8(19) . .
H1WA O1W H1WB 107(2) . .
C7 O1 Cd1 128.11(12) . .
C7 O2 Cd1 122.62(12) . 1_455
C8 O3 Cd1 109.96(13) . 2_565
C4 O5 C9 118.05(14) . .
C10 O6 Cd1 100.01(11) . 2
C1 N1 C5 122.43(15) . .
C1 N1 C6 118.43(15) . .
C5 N1 C6 119.02(14) . .
N1 C1 C2 119.85(16) . .
N1 C1 H1A 120.1 . .
C2 C1 H1A 120.1 . .
C3 C2 C1 119.18(16) . .
C3 C2 C8 121.22(16) . .
C1 C2 C8 119.59(16) . .
C2 C3 C4 120.20(16) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
O5 C4 C5 124.76(16) . .
O5 C4 C3 116.41(16) . .
C5 C4 C3 118.82(16) . .
N1 C5 C4 119.51(15) . .
N1 C5 H5A 120.2 . .
C4 C5 H5A 120.2 . .
N1 C6 C7 111.52(14) . .
N1 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
N1 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
O1 C7 O2 126.77(17) . .
O1 C7 C6 116.71(15) . .
O2 C7 C6 116.51(15) . .
O4 C8 O3 125.38(18) . .
O4 C8 C2 118.52(18) . .
O3 C8 C2 116.09(17) . .
O5 C9 C10 113.05(16) . .
O5 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
O5 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
O7 C10 O6 124.08(18) . .
O7 C10 C9 122.08(17) . .
O6 C10 C9 113.82(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.1875(14) 1_655
Cd1 O3 2.2338(14) 2_565
Cd1 O1W 2.2747(15) .
Cd1 O6 2.3154(14) 2
Cd1 O1 2.3472(13) .
O1W H1WA 0.853(16) .
O1W H1WB 0.84(2) .
O1 C7 1.246(2) .
O2 C7 1.255(2) .
O2 Cd1 2.1875(14) 1_455
O3 C8 1.253(2) .
O3 Cd1 2.2338(14) 2_565
O4 C8 1.225(3) .
O5 C4 1.345(2) .
O5 C9 1.426(2) .
O6 C10 1.268(2) .
O6 Cd1 2.3154(14) 2
O7 C10 1.228(2) .
N1 C1 1.343(2) .
N1 C5 1.345(2) .
N1 C6 1.484(2) .
C1 C2 1.383(2) .
C1 H1A 0.9300 .
C2 C3 1.376(3) .
C2 C8 1.516(2) .
C3 C4 1.391(2) .
C3 H3A 0.9300 .
C4 C5 1.389(2) .
C5 H5A 0.9300 .
C6 C7 1.530(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C9 C10 1.521(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O6 0.853(16) 1.915(19) 2.719(2) 157(3) 2_655
O1W H1WA O1 0.853(16) 2.60(2) 3.046(2) 114(2) 1_655
O1W H1WB O6 0.84(2) 1.96(3) 2.782(2) 169(3) 1_654
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 Cd1 O1 C7 65.33(15) 1_655 . . .
O3 Cd1 O1 C7 -55.08(16) 2_565 . . .
O1W Cd1 O1 C7 -166.21(15) . . . .
O6 Cd1 O1 C7 -145.57(16) 2 . . .
C5 N1 C1 C2 -0.2(3) . . . .
C6 N1 C1 C2 175.80(17) . . . .
N1 C1 C2 C3 0.8(3) . . . .
N1 C1 C2 C8 -177.94(17) . . . .
C1 C2 C3 C4 -0.2(3) . . . .
C8 C2 C3 C4 178.55(18) . . . .
C9 O5 C4 C5 -7.5(3) . . . .
C9 O5 C4 C3 173.73(18) . . . .
C2 C3 C4 O5 177.83(18) . . . .
C2 C3 C4 C5 -1.0(3) . . . .
C1 N1 C5 C4 -1.0(3) . . . .
C6 N1 C5 C4 -177.04(17) . . . .
O5 C4 C5 N1 -177.10(18) . . . .
C3 C4 C5 N1 1.6(3) . . . .
C1 N1 C6 C7 -66.2(2) . . . .
C5 N1 C6 C7 109.93(18) . . . .
Cd1 O1 C7 O2 125.24(17) . . . .
Cd1 O1 C7 C6 -55.9(2) . . . .
Cd1 O2 C7 O1 -20.5(3) 1_455 . . .
Cd1 O2 C7 C6 160.64(12) 1_455 . . .
N1 C6 C7 O1 172.67(15) . . . .
N1 C6 C7 O2 -8.3(2) . . . .
Cd1 O3 C8 O4 -5.1(3) 2_565 . . .
Cd1 O3 C8 C2 175.81(13) 2_565 . . .
C3 C2 C8 O4 -173.8(2) . . . .
C1 C2 C8 O4 5.0(3) . . . .
C3 C2 C8 O3 5.4(3) . . . .
C1 C2 C8 O3 -175.9(2) . . . .
C4 O5 C9 C10 -68.9(2) . . . .
Cd1 O6 C10 O7 10.0(2) 2 . . .
Cd1 O6 C10 C9 -168.66(13) 2 . . .
O5 C9 C10 O7 -1.0(3) . . . .
O5 C9 C10 O6 177.71(15) . . . .
