#------------------------------------------------------------------------------
#$Date: 2021-05-18 10:55:27 +0300 (Tue, 18 May 2021) $
#$Revision: 265295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562628.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_1562628
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 Mn N O10'
_chemical_formula_sum            'C10 H13 Mn N O10'
_chemical_formula_weight         362.15
_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                 97.7300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5001(2)
_cell_length_b                   9.98670(10)
_cell_length_c                   10.2485(2)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.55
_cell_volume                     1369.16(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21750
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  .913
_exptl_absorpt_correction_T_min  .773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          .412
_exptl_crystal_size_mid          .211
_exptl_crystal_size_min          .089
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_gt           0.0307
_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)+(0.0451P)²+1.3393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                2983
_reflns_number_total             3179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-191.CIF
_cod_data_source_block           3
_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               1562628
_refine_ls_r_factor_ref          0.0325
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
Mn1 Mn 0.825612(19) 0.25578(3) 0.21340(3) 0.02183(10) Uani 1 1 d . . .
O1W O 0.74109(11) 0.11267(16) 0.07284(15) 0.0357(3) Uani 1 1 d D . .
H1WA H 0.6892(15) 0.112(3) 0.106(2) 0.043 Uiso 1 1 d D . .
H1WB H 0.7246(18) 0.138(3) -0.0045(16) 0.043 Uiso 1 1 d D . .
O1 O 0.93800(11) 0.85989(16) 0.27533(14) 0.0378(3) Uani 1 1 d . . .
O2W O 0.86657(14) 0.09981(15) 0.35283(16) 0.0433(4) Uani 1 1 d D . .
H2WA H 0.8358(19) 0.089(3) 0.417(2) 0.052 Uiso 1 1 d D . .
H2WB H 0.882(2) 0.025(2) 0.328(2) 0.052 Uiso 1 1 d D . .
O2 O 1.04418(9) 0.71537(14) 0.38618(13) 0.0277(3) Uani 1 1 d . . .
O3W O 0.90678(10) 0.39718(15) 0.36204(14) 0.0304(3) Uani 1 1 d D . .
H3WA H 0.9201(17) 0.361(2) 0.4333(17) 0.036 Uiso 1 1 d D . .
H3WB H 0.9607(14) 0.399(3) 0.333(2) 0.036 Uiso 1 1 d D . .
O3 O 0.42503(11) 0.66844(17) 0.30986(15) 0.0404(4) Uani 1 1 d . . .
O4 O 0.30908(9) 0.80257(15) 0.19825(13) 0.0282(3) Uani 1 1 d . . .
O5 O 0.62856(11) 0.43000(16) -0.00733(16) 0.0411(4) Uani 1 1 d . . .
O6 O 0.78788(9) 0.42460(13) 0.08652(12) 0.0248(3) Uani 1 1 d . . .
O7 O 0.79223(9) 0.80939(15) 0.42248(13) 0.0314(3) Uani 1 1 d . . .
N1 N 0.57431(11) 0.77130(16) 0.18929(16) 0.0247(3) Uani 1 1 d . . .
C1 C 0.59144(13) 0.66038(18) 0.12287(18) 0.0254(3) Uani 1 1 d . . .
H1A H 0.5426 0.6277 0.0580 0.030 Uiso 1 1 calc R . .
C2 C 0.68162(12) 0.59432(17) 0.15048(17) 0.0234(3) Uani 1 1 d . . .
C3 C 0.75325(13) 0.64112(18) 0.25033(17) 0.0254(3) Uani 1 1 d . . .
H3A H 0.8142 0.5973 0.2700 0.030 Uiso 1 1 calc R . .
C4 C 0.73216(13) 0.75445(18) 0.32017(19) 0.0258(4) Uani 1 1 d . . .
C5 C 0.64167(13) 0.8205(2) 0.28580(18) 0.0275(4) Uani 1 1 d . . .
H5A H 0.6278 0.8985 0.3295 0.033 Uiso 1 1 calc R . .
C6 C 0.69945(13) 0.47176(18) 0.06861(17) 0.0247(3) Uani 1 1 d . . .
C7 C 0.47468(12) 0.8341(2) 0.16137(19) 0.0279(4) Uani 1 1 d . . .
H7A H 0.4535 0.8342 0.0671 0.034 Uiso 1 1 calc R . .
H7B H 0.4787 0.9264 0.1912 0.034 Uiso 1 1 calc R . .
C8 C 0.39719(14) 0.75878(19) 0.23058(18) 0.0261(4) Uani 1 1 d . . .
C9 C 0.88772(14) 0.7488(2) 0.46017(19) 0.0295(4) Uani 1 1 d . . .
H9A H 0.8791 0.6527 0.4663 0.035 Uiso 1 1 calc R . .
H9B H 0.9150 0.7812 0.5468 0.035 Uiso 1 1 calc R . .
C10 C 0.96222(13) 0.77761(19) 0.36461(17) 0.0242(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'
Mn Mn 0.3368 0.7283 '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 Mn1 O6 175.13(6) . .
O2W Mn1 O2 91.47(6) . 2_745
O6 Mn1 O2 90.14(5) . 2_745
O2W Mn1 O4 91.93(6) . 2_645
O6 Mn1 O4 86.58(5) . 2_645
O2 Mn1 O4 176.38(5) 2_745 2_645
O2W Mn1 O1W 91.64(7) . .
O6 Mn1 O1W 93.03(5) . .
O2 Mn1 O1W 87.35(5) 2_745 .
O4 Mn1 O1W 91.30(5) 2_645 .
O2W Mn1 O3W 86.91(6) . .
O6 Mn1 O3W 88.37(5) . .
O2 Mn1 O3W 94.76(5) 2_745 .
O4 Mn1 O3W 86.67(5) 2_645 .
O1W Mn1 O3W 177.47(5) . .
Mn1 O1W H1WA 97.8(19) . .
Mn1 O1W H1WB 117.8(19) . .
H1WA O1W H1WB 105(2) . .
Mn1 O2W H2WA 120.7(19) . .
Mn1 O2W H2WB 120.2(19) . .
H2WA O2W H2WB 108(2) . .
C10 O2 Mn1 124.63(12) . 2_755
Mn1 O3W H3WA 111.2(18) . .
Mn1 O3W H3WB 98.2(17) . .
H3WA O3W H3WB 103.9(19) . .
C8 O4 Mn1 128.35(13) . 2_655
C6 O6 Mn1 121.26(11) . .
C4 O7 C9 117.57(15) . .
C1 N1 C5 122.12(15) . .
C1 N1 C7 117.97(15) . .
C5 N1 C7 119.73(15) . .
N1 C1 C2 120.01(16) . .
N1 C1 H1A 120.0 . .
C2 C1 H1A 120.0 . .
C1 C2 C3 119.80(16) . .
C1 C2 C6 118.18(16) . .
C3 C2 C6 122.02(15) . .
C4 C3 C2 118.85(16) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
O7 C4 C3 125.94(16) . .
O7 C4 C5 114.73(16) . .
C3 C4 C5 119.32(17) . .
N1 C5 C4 119.82(17) . .
N1 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
O5 C6 O6 127.15(17) . .
O5 C6 C2 117.20(16) . .
O6 C6 C2 115.65(16) . .
N1 C7 C8 111.18(15) . .
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 127.85(18) . .
O3 C8 C7 119.61(16) . .
O4 C8 C7 112.52(16) . .
O7 C9 C10 113.34(16) . .
O7 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
O7 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
O1 C10 O2 126.38(17) . .
O1 C10 C9 117.91(16) . .
O2 C10 C9 115.70(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2W 2.1357(15) .
Mn1 O6 2.1482(12) .
Mn1 O2 2.1857(13) 2_745
Mn1 O4 2.1880(12) 2_645
Mn1 O1W 2.2311(15) .
Mn1 O3W 2.2508(14) .
O1W H1WA 0.817(16) .
O1W H1WB 0.834(16) .
O1 C10 1.240(2) .
O2W H2WA 0.828(16) .
O2W H2WB 0.824(16) .
O2 C10 1.262(2) .
O2 Mn1 2.1857(13) 2_755
O3W H3WA 0.811(15) .
O3W H3WB 0.825(15) .
O3 C8 1.238(2) .
O4 C8 1.269(2) .
O4 Mn1 2.1880(12) 2_655
O5 C6 1.223(2) .
O6 C6 1.273(2) .
O7 C4 1.353(2) .
O7 C9 1.429(2) .
N1 C1 1.337(2) .
N1 C5 1.343(2) .
N1 C7 1.477(2) .
C1 C2 1.380(2) .
C1 H1A 0.9300 .
C2 C3 1.391(2) .
C2 C6 1.521(2) .
C3 C4 1.389(2) .
C3 H3A 0.9300 .
C4 C5 1.391(3) .
C5 H5A 0.9300 .
C7 C8 1.537(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C9 C10 1.523(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 0.817(16) 1.951(18) 2.740(2) 162(3) 2_645
O1W H1WB O4 0.834(16) 2.063(16) 2.896(2) 177(2) 3_665
O2W H2WA O6 0.828(16) 1.941(17) 2.758(2) 169(3) 4_566
O2W H2WB O1 0.824(16) 1.922(17) 2.740(2) 171(3) 1_545
O3W H3WA O2 0.811(15) 2.001(16) 2.8108(19) 176(3) 3_766
O3W H3WB O1 0.825(15) 1.912(17) 2.703(2) 160(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 Mn1 O6 C6 -92.0(7) . . . .
O2 Mn1 O6 C6 158.80(13) 2_745 . . .
O4 Mn1 O6 C6 -19.68(13) 2_645 . . .
O1W Mn1 O6 C6 71.44(14) . . . .
O3W Mn1 O6 C6 -106.44(14) . . . .
C5 N1 C1 C2 -1.6(3) . . . .
C7 N1 C1 C2 -176.66(16) . . . .
N1 C1 C2 C3 2.0(3) . . . .
N1 C1 C2 C6 -177.54(16) . . . .
C1 C2 C3 C4 -0.2(3) . . . .
C6 C2 C3 C4 179.36(16) . . . .
C9 O7 C4 C3 2.3(3) . . . .
C9 O7 C4 C5 -178.07(16) . . . .
C2 C3 C4 O7 177.56(17) . . . .
C2 C3 C4 C5 -2.1(3) . . . .
C1 N1 C5 C4 -0.7(3) . . . .
C7 N1 C5 C4 174.26(17) . . . .
O7 C4 C5 N1 -177.10(17) . . . .
C3 C4 C5 N1 2.6(3) . . . .
Mn1 O6 C6 O5 -82.1(2) . . . .
Mn1 O6 C6 C2 98.59(16) . . . .
C1 C2 C6 O5 -7.9(3) . . . .
C3 C2 C6 O5 172.53(18) . . . .
C1 C2 C6 O6 171.51(16) . . . .
C3 C2 C6 O6 -8.0(2) . . . .
C1 N1 C7 C8 78.4(2) . . . .
C5 N1 C7 C8 -96.8(2) . . . .
Mn1 O4 C8 O3 8.8(3) 2_655 . . .
Mn1 O4 C8 C7 -169.70(11) 2_655 . . .
N1 C7 C8 O3 7.8(2) . . . .
N1 C7 C8 O4 -173.62(15) . . . .
C4 O7 C9 C10 73.8(2) . . . .
Mn1 O2 C10 O1 8.5(3) 2_755 . . .
Mn1 O2 C10 C9 -170.42(12) 2_755 . . .
O7 C9 C10 O1 7.9(2) . . . .
O7 C9 C10 O2 -173.05(16) . . . .
