#------------------------------------------------------------------------------
#$Date: 2021-05-18 10:55:27 +0300 (Tue, 18 May 2021) $
#$Revision: 265295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562629.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_1562629
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 H13 Co N O10 '
_chemical_formula_sum            'C10 H13 Co N O10'
_chemical_formula_weight         366.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 98.028(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3609(16)
_cell_length_b                   9.9274(12)
_cell_length_c                   10.0850(12)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      1.54
_cell_volume                     1324.6(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20045
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  .808
_exptl_absorpt_correction_T_min  .746
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          .338
_exptl_crystal_size_mid          .187
_exptl_crystal_size_min          .158
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_gt           0.0221
_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)+(0.0275P)²+0.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                2908
_reflns_number_total             3065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-191.CIF
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562629
_refine_ls_r_factor_ref          0.0234
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_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
Co1 Co 0.825428(13) 0.259698(18) 0.219397(17) 0.01725(7) Uani 1 1 d . . .
O1W O 0.74668(8) 0.12013(12) 0.08357(11) 0.0284(2) Uani 1 1 d D . .
H1WA H 0.6921(12) 0.118(2) 0.1122(17) 0.034 Uiso 1 1 d D . .
H1WB H 0.7331(14) 0.142(2) 0.0049(14) 0.034 Uiso 1 1 d D . .
O1 O 0.94054(8) 0.87103(12) 0.27124(11) 0.0323(2) Uani 1 1 d . . .
O2W O 0.86688(9) 0.10869(11) 0.35355(11) 0.0319(2) Uani 1 1 d D . .
H2WA H 0.8404(14) 0.096(2) 0.4218(16) 0.038 Uiso 1 1 d D . .
H2WB H 0.8799(14) 0.0345(16) 0.3236(18) 0.038 Uiso 1 1 d D . .
O2 O 1.04764(7) 0.72179(11) 0.37973(10) 0.0229(2) Uani 1 1 d . . .
O3W O 0.90273(7) 0.39637(11) 0.36395(10) 0.0241(2) Uani 1 1 d D . .
H3WA H 0.9156(13) 0.3621(18) 0.4361(14) 0.029 Uiso 1 1 d D . .
H3WB H 0.9570(11) 0.3980(19) 0.3342(16) 0.029 Uiso 1 1 d D . .
O3 O 0.42309(8) 0.66794(13) 0.30518(11) 0.0341(3) Uani 1 1 d . . .
O4 O 0.30586(7) 0.80395(11) 0.19253(10) 0.0236(2) Uani 1 1 d . . .
O5 O 0.62818(8) 0.42527(12) -0.00115(12) 0.0345(3) Uani 1 1 d . . .
O6 O 0.78984(7) 0.42213(10) 0.09268(9) 0.0207(2) Uani 1 1 d . . .
O7 O 0.79568(7) 0.81905(11) 0.42299(10) 0.0258(2) Uani 1 1 d . . .
N1 N 0.57460(8) 0.77484(12) 0.18760(12) 0.0214(2) Uani 1 1 d . . .
C1 C 0.59183(10) 0.66127(14) 0.12293(13) 0.0221(3) Uani 1 1 d . . .
H1A H 0.5423 0.6268 0.0578 0.026 Uiso 1 1 calc R . .
C2 C 0.68301(10) 0.59554(14) 0.15300(13) 0.0196(3) Uani 1 1 d . . .
C3 C 0.75559(10) 0.64495(14) 0.25311(13) 0.0214(3) Uani 1 1 d . . .
H3A H 0.8172 0.6009 0.2746 0.026 Uiso 1 1 calc R . .
C4 C 0.73459(10) 0.76118(14) 0.32046(14) 0.0213(3) Uani 1 1 d . . .
C5 C 0.64300(10) 0.82691(15) 0.28403(14) 0.0232(3) Uani 1 1 d . . .
H5A H 0.6292 0.9067 0.3263 0.028 Uiso 1 1 calc R . .
C6 C 0.70026(10) 0.46950(14) 0.07426(13) 0.0204(3) Uani 1 1 d . . .
C7 C 0.47338(10) 0.83681(15) 0.15750(15) 0.0240(3) Uani 1 1 d . . .
H7A H 0.4527 0.8371 0.0614 0.029 Uiso 1 1 calc R . .
H7B H 0.4766 0.9295 0.1881 0.029 Uiso 1 1 calc R . .
C8 C 0.39474(10) 0.75984(14) 0.22570(14) 0.0224(3) Uani 1 1 d . . .
C9 C 0.89316(10) 0.75948(15) 0.46185(14) 0.0246(3) Uani 1 1 d . . .
H9A H 0.8853 0.6629 0.4709 0.029 Uiso 1 1 calc R . .
H9B H 0.9219 0.7948 0.5485 0.029 Uiso 1 1 calc R . .
C10 C 0.96598(10) 0.78699(15) 0.36101(13) 0.0209(3) 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'
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'
Co Co 0.3494 0.9721 '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
O2W Co1 O6 175.85(4) . .
O2W Co1 O2 91.22(4) . 2_745
O6 Co1 O2 88.69(4) . 2_745
O2W Co1 O4 92.19(4) . 2_645
O6 Co1 O4 88.00(4) . 2_645
O2 Co1 O4 176.38(4) 2_745 2_645
O2W Co1 O1W 90.72(5) . .
O6 Co1 O1W 93.42(4) . .
O2 Co1 O1W 86.38(4) 2_745 .
O4 Co1 O1W 92.35(4) 2_645 .
O2W Co1 O3W 87.36(5) . .
O6 Co1 O3W 88.52(4) . .
O2 Co1 O3W 95.26(4) 2_745 .
O4 Co1 O3W 86.12(4) 2_645 .
O1W Co1 O3W 177.49(4) . .
Co1 O1W H1WA 100.2(13) . .
Co1 O1W H1WB 118.5(14) . .
H1WA O1W H1WB 105.2(16) . .
Co1 O2W H2WA 123.7(13) . .
Co1 O2W H2WB 117.7(13) . .
H2WA O2W H2WB 107.9(17) . .
C10 O2 Co1 124.84(9) . 2_755
Co1 O3W H3WA 111.8(13) . .
Co1 O3W H3WB 97.4(13) . .
H3WA O3W H3WB 104.6(15) . .
C8 O4 Co1 128.17(9) . 2_655
C6 O6 Co1 120.46(8) . .
C4 O7 C9 117.50(11) . .
C1 N1 C5 122.12(12) . .
C1 N1 C7 117.73(12) . .
C5 N1 C7 119.97(12) . .
N1 C1 C2 119.91(12) . .
N1 C1 H1A 120.0 . .
C2 C1 H1A 120.0 . .
C1 C2 C3 119.94(12) . .
C1 C2 C6 118.02(12) . .
C3 C2 C6 122.04(12) . .
C4 C3 C2 118.79(12) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
O7 C4 C3 125.86(13) . .
O7 C4 C5 114.68(12) . .
C3 C4 C5 119.45(13) . .
N1 C5 C4 119.74(13) . .
N1 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
O5 C6 O6 126.87(13) . .
O5 C6 C2 117.25(12) . .
O6 C6 C2 115.86(12) . .
N1 C7 C8 111.36(12) . .
N1 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N1 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
O3 C8 O4 128.08(14) . .
O3 C8 C7 119.30(12) . .
O4 C8 C7 112.60(12) . .
O7 C9 C10 112.52(12) . .
O7 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
O7 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
O1 C10 O2 126.65(12) . .
O1 C10 C9 118.05(12) . .
O2 C10 C9 115.29(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2W 2.0434(11) .
Co1 O6 2.0712(9) .
Co1 O2 2.1192(10) 2_745
Co1 O4 2.1199(9) 2_645
Co1 O1W 2.1215(11) .
Co1 O3W 2.1477(11) .
O1W H1WA 0.821(14) .
O1W H1WB 0.817(14) .
O1 C10 1.2431(18) .
O2W H2WA 0.826(14) .
O2W H2WB 0.824(14) .
O2 C10 1.2599(17) .
O2 Co1 2.1192(10) 2_755
O3W H3WA 0.800(13) .
O3W H3WB 0.822(13) .
O3 C8 1.2383(18) .
O4 C8 1.2660(17) .
O4 Co1 2.1199(9) 2_655
O5 C6 1.2223(17) .
O6 C6 1.2752(16) .
O7 C4 1.3526(17) .
O7 C9 1.4342(16) .
N1 C1 1.3384(18) .
N1 C5 1.3416(18) .
N1 C7 1.4781(16) .
C1 C2 1.3779(18) .
C1 H1A 0.9300 .
C2 C3 1.3881(19) .
C2 C6 1.5167(18) .
C3 C4 1.3873(19) .
C3 H3A 0.9300 .
C4 C5 1.3903(19) .
C5 H5A 0.9300 .
C7 C8 1.537(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C9 C10 1.5270(19) .
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 O3 0.821(14) 1.915(15) 2.7091(16) 162(2) 2_645
O1W H1WB O4 0.817(14) 2.058(14) 2.8754(15) 178.1(18) 3_665
O2W H2WA O6 0.826(14) 1.946(14) 2.7680(15) 173.9(19) 4_566
O2W H2WB O1 0.824(14) 1.921(15) 2.7299(16) 167(2) 1_545
O3W H3WA O2 0.800(13) 2.032(14) 2.8318(14) 178.2(18) 3_766
O3W H3WB O1 0.822(13) 1.867(14) 2.6653(15) 163.6(18) 2_745
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
O2W Co1 O6 C6 -112.1(5) . . . .
O2 Co1 O6 C6 159.11(10) 2_745 . . .
O4 Co1 O6 C6 -19.42(10) 2_645 . . .
O1W Co1 O6 C6 72.82(10) . . . .
O3W Co1 O6 C6 -105.59(10) . . . .
C5 N1 C1 C2 -1.3(2) . . . .
C7 N1 C1 C2 -176.34(12) . . . .
N1 C1 C2 C3 2.0(2) . . . .
N1 C1 C2 C6 -178.23(12) . . . .
C1 C2 C3 C4 -0.5(2) . . . .
C6 C2 C3 C4 179.71(12) . . . .
C9 O7 C4 C3 3.3(2) . . . .
C9 O7 C4 C5 -177.43(12) . . . .
C2 C3 C4 O7 177.57(13) . . . .
C2 C3 C4 C5 -1.6(2) . . . .
C1 N1 C5 C4 -0.9(2) . . . .
C7 N1 C5 C4 174.07(13) . . . .
O7 C4 C5 N1 -176.95(12) . . . .
C3 C4 C5 N1 2.3(2) . . . .
Co1 O6 C6 O5 -81.08(16) . . . .
Co1 O6 C6 C2 100.15(12) . . . .
C1 C2 C6 O5 -7.81(19) . . . .
C3 C2 C6 O5 171.99(13) . . . .
C1 C2 C6 O6 171.08(12) . . . .
C3 C2 C6 O6 -9.12(19) . . . .
C1 N1 C7 C8 76.30(15) . . . .
C5 N1 C7 C8 -98.86(15) . . . .
Co1 O4 C8 O3 10.3(2) 2_655 . . .
Co1 O4 C8 C7 -168.14(9) 2_655 . . .
N1 C7 C8 O3 6.95(18) . . . .
N1 C7 C8 O4 -174.44(12) . . . .
C4 O7 C9 C10 73.16(16) . . . .
Co1 O2 C10 O1 10.0(2) 2_755 . . .
Co1 O2 C10 C9 -168.90(9) 2_755 . . .
O7 C9 C10 O1 10.59(19) . . . .
O7 C9 C10 O2 -170.37(12) . . . .
