#------------------------------------------------------------------------------
#$Date: 2021-05-18 10:55:27 +0300 (Tue, 18 May 2021) $
#$Revision: 265295 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/26/1562626.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_1562626
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 N O10 Zn'
_chemical_formula_sum            'C10 H13 N O10 Zn'
_chemical_formula_weight         372.58
_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                 97.956(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3621(10)
_cell_length_b                   9.9560(7)
_cell_length_c                   10.0538(8)
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.54
_cell_volume                     1324.61(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20248
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_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    1.911
_exptl_absorpt_correction_T_max  .914
_exptl_absorpt_correction_T_min  .812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          .212
_exptl_crystal_size_mid          .091
_exptl_crystal_size_min          .047
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_gt           0.0275
_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)+(0.0299P)²+0.5822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                2573
_reflns_number_total             3058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-191.CIF
_cod_data_source_block           a
_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               1562626
_refine_ls_r_factor_ref          0.0364
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
Zn1 Zn 0.826207(16) 0.25940(2) 0.22052(2) 0.02083(8) Uani 1 1 d . . .
O1W O 0.74732(11) 0.11814(16) 0.08522(16) 0.0319(3) Uani 1 1 d D . .
H1WA H 0.6916(14) 0.117(3) 0.113(2) 0.038 Uiso 1 1 d D . .
H1WB H 0.7342(17) 0.144(2) 0.0092(16) 0.038 Uiso 1 1 d D . .
O1 O 0.94087(11) 0.87189(16) 0.27039(15) 0.0349(4) Uani 1 1 d . . .
O2W O 0.86955(13) 0.10961(15) 0.35553(16) 0.0342(4) Uani 1 1 d D . .
H2WA H 0.8397(17) 0.101(2) 0.4194(19) 0.041 Uiso 1 1 d D . .
H2WB H 0.8772(18) 0.0341(18) 0.326(2) 0.041 Uiso 1 1 d D . .
O2 O 1.04764(10) 0.72225(14) 0.37779(14) 0.0243(3) Uani 1 1 d . . .
O3W O 0.90235(10) 0.39841(15) 0.36593(15) 0.0267(3) Uani 1 1 d D . .
H3WA H 0.9165(16) 0.364(2) 0.4382(16) 0.032 Uiso 1 1 d D . .
H3WB H 0.9572(13) 0.399(2) 0.335(2) 0.032 Uiso 1 1 d D . .
O3 O 0.42296(11) 0.66748(17) 0.30467(15) 0.0377(4) Uani 1 1 d . . .
O4 O 0.30554(10) 0.80336(15) 0.19240(14) 0.0266(3) Uani 1 1 d . . .
O5 O 0.62875(11) 0.42475(15) -0.00051(16) 0.0400(4) Uani 1 1 d . . .
O6 O 0.79036(10) 0.42258(13) 0.09293(13) 0.0227(3) Uani 1 1 d . . .
O7 O 0.79568(10) 0.81967(15) 0.42203(14) 0.0302(3) Uani 1 1 d . . .
N1 N 0.57423(12) 0.77432(17) 0.18689(17) 0.0248(4) Uani 1 1 d . . .
C1 C 0.59188(14) 0.6611(2) 0.1228(2) 0.0253(4) Uani 1 1 d . . .
H1A H 0.5424 0.6265 0.0576 0.030 Uiso 1 1 calc R . .
C2 C 0.68288(14) 0.59529(19) 0.15266(19) 0.0221(4) Uani 1 1 d . . .
C3 C 0.75534(15) 0.6455(2) 0.2525(2) 0.0242(4) Uani 1 1 d . . .
H3A H 0.8171 0.6020 0.2740 0.029 Uiso 1 1 calc R . .
C4 C 0.73428(15) 0.7615(2) 0.3197(2) 0.0244(4) Uani 1 1 d . . .
C5 C 0.64305(15) 0.8267(2) 0.2835(2) 0.0260(4) Uani 1 1 d . . .
H5A H 0.6293 0.9063 0.3257 0.031 Uiso 1 1 calc R . .
C6 C 0.70109(15) 0.46926(19) 0.0746(2) 0.0235(4) Uani 1 1 d . . .
C7 C 0.47307(14) 0.8365(2) 0.1573(2) 0.0277(5) Uani 1 1 d . . .
H7A H 0.4524 0.8374 0.0609 0.033 Uiso 1 1 calc R . .
H7B H 0.4764 0.9287 0.1886 0.033 Uiso 1 1 calc R . .
C8 C 0.39452(15) 0.7598(2) 0.2250(2) 0.0251(4) Uani 1 1 d . . .
C9 C 0.89326(15) 0.7607(2) 0.4607(2) 0.0274(5) Uani 1 1 d . . .
H9A H 0.8855 0.6644 0.4703 0.033 Uiso 1 1 calc R . .
H9B H 0.9220 0.7963 0.5474 0.033 Uiso 1 1 calc R . .
C10 C 0.96579(14) 0.7875(2) 0.35963(19) 0.0230(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'
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'
Zn Zn 0.2839 1.4301 '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 Zn1 O6 175.21(6) . .
O2W Zn1 O2 90.68(6) . 2_745
O6 Zn1 O2 88.78(5) . 2_745
O2W Zn1 O4 92.96(6) . 2_645
O6 Zn1 O4 87.70(5) . 2_645
O2 Zn1 O4 176.12(5) 2_745 2_645
O2W Zn1 O1W 90.69(6) . .
O6 Zn1 O1W 94.03(6) . .
O2 Zn1 O1W 86.66(6) 2_745 .
O4 Zn1 O1W 91.96(6) 2_645 .
O2W Zn1 O3W 87.39(6) . .
O6 Zn1 O3W 87.92(5) . .
O2 Zn1 O3W 95.60(5) 2_745 .
O4 Zn1 O3W 85.90(5) 2_645 .
O1W Zn1 O3W 177.05(6) . .
Zn1 O1W H1WA 100.4(17) . .
Zn1 O1W H1WB 114.9(18) . .
H1WA O1W H1WB 103.5(19) . .
Zn1 O2W H2WA 118.6(17) . .
Zn1 O2W H2WB 117.6(16) . .
H2WA O2W H2WB 107(2) . .
C10 O2 Zn1 125.17(13) . 2_755
Zn1 O3W H3WA 111.9(17) . .
Zn1 O3W H3WB 96.0(16) . .
H3WA O3W H3WB 103.2(18) . .
C8 O4 Zn1 128.83(13) . 2_655
C6 O6 Zn1 120.41(12) . .
C4 O7 C9 117.60(16) . .
C1 N1 C5 121.74(17) . .
C1 N1 C7 118.26(16) . .
C5 N1 C7 119.82(17) . .
N1 C1 C2 120.39(18) . .
N1 C1 H1A 119.8 . .
C2 C1 H1A 119.8 . .
C1 C2 C3 119.52(18) . .
C1 C2 C6 118.72(17) . .
C3 C2 C6 121.76(17) . .
C4 C3 C2 118.96(18) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
O7 C4 C5 114.71(17) . .
O7 C4 C3 125.74(18) . .
C5 C4 C3 119.54(18) . .
N1 C5 C4 119.79(18) . .
N1 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
O5 C6 O6 127.09(19) . .
O5 C6 C2 116.67(18) . .
O6 C6 C2 116.23(17) . .
N1 C7 C8 111.43(17) . .
N1 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N1 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
O3 C8 O4 127.8(2) . .
O3 C8 C7 119.18(18) . .
O4 C8 C7 113.02(17) . .
O7 C9 C10 112.73(16) . .
O7 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
O7 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
O1 C10 O2 126.38(19) . .
O1 C10 C9 118.03(18) . .
O2 C10 C9 115.57(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2W 2.0454(15) .
Zn1 O6 2.0843(13) .
Zn1 O2 2.1015(14) 2_745
Zn1 O4 2.1175(14) 2_645
Zn1 O1W 2.1313(15) .
Zn1 O3W 2.1624(15) .
O1W H1WA 0.830(15) .
O1W H1WB 0.802(15) .
O1 C10 1.240(2) .
O2W H2WA 0.806(16) .
O2W H2WB 0.821(15) .
O2 C10 1.264(2) .
O2 Zn1 2.1015(14) 2_755
O3W H3WA 0.800(15) .
O3W H3WB 0.834(15) .
O3 C8 1.243(2) .
O4 C8 1.265(2) .
O4 Zn1 2.1175(14) 2_655
O5 C6 1.224(2) .
O6 C6 1.270(2) .
O7 C4 1.354(2) .
O7 C9 1.434(2) .
N1 C1 1.335(3) .
N1 C5 1.346(2) .
N1 C7 1.479(2) .
C1 C2 1.377(3) .
C1 H1A 0.9300 .
C2 C3 1.388(3) .
C2 C6 1.518(3) .
C3 C4 1.386(3) .
C3 H3A 0.9300 .
C4 C5 1.384(3) .
C5 H5A 0.9300 .
C7 C8 1.532(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C9 C10 1.522(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 O3 0.830(15) 1.906(17) 2.709(2) 163(2) 2_645
O1W H1WB O4 0.802(15) 2.090(15) 2.890(2) 176(2) 3_665
O2W H2WA O6 0.806(16) 1.963(16) 2.760(2) 170(2) 4_566
O2W H2WB O1 0.821(15) 1.942(16) 2.733(2) 161(2) 1_545
O3W H3WA O2 0.800(15) 2.037(15) 2.838(2) 180(3) 3_766
O3W H3WB O1 0.834(15) 1.858(16) 2.670(2) 164(2) 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 Zn1 O6 C6 -117.3(7) . . . .
O2 Zn1 O6 C6 159.07(14) 2_745 . . .
O4 Zn1 O6 C6 -19.30(14) 2_645 . . .
O1W Zn1 O6 C6 72.51(15) . . . .
O3W Zn1 O6 C6 -105.28(14) . . . .
C5 N1 C1 C2 -1.1(3) . . . .
C7 N1 C1 C2 -176.21(18) . . . .
N1 C1 C2 C3 1.7(3) . . . .
N1 C1 C2 C6 -178.19(18) . . . .
C1 C2 C3 C4 -0.2(3) . . . .
C6 C2 C3 C4 179.65(18) . . . .
C9 O7 C4 C5 -177.31(18) . . . .
C9 O7 C4 C3 3.3(3) . . . .
C2 C3 C4 O7 177.57(19) . . . .
C2 C3 C4 C5 -1.8(3) . . . .
C1 N1 C5 C4 -0.9(3) . . . .
C7 N1 C5 C4 174.09(19) . . . .
O7 C4 C5 N1 -177.05(18) . . . .
C3 C4 C5 N1 2.4(3) . . . .
Zn1 O6 C6 O5 -80.5(2) . . . .
Zn1 O6 C6 C2 100.57(17) . . . .
C1 C2 C6 O5 -8.1(3) . . . .
C3 C2 C6 O5 172.03(19) . . . .
C1 C2 C6 O6 170.90(18) . . . .
C3 C2 C6 O6 -8.9(3) . . . .
C1 N1 C7 C8 75.8(2) . . . .
C5 N1 C7 C8 -99.4(2) . . . .
Zn1 O4 C8 O3 10.3(3) 2_655 . . .
Zn1 O4 C8 C7 -168.19(13) 2_655 . . .
N1 C7 C8 O3 7.1(3) . . . .
N1 C7 C8 O4 -174.27(17) . . . .
C4 O7 C9 C10 73.2(2) . . . .
Zn1 O2 C10 O1 9.8(3) 2_755 . . .
Zn1 O2 C10 C9 -168.58(12) 2_755 . . .
O7 C9 C10 O1 11.4(3) . . . .
O7 C9 C10 O2 -170.07(16) . . . .
