#------------------------------------------------------------------------------
#$Date: 2021-09-29 11:25:38 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564761.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_1564761
loop_
_publ_author_name
'Zhang, Xiao-Yu'
'Wen, Hui-Fang'
'Yang, Qing-Feng'
'Zhou, Rui-Sha'
'Song, Jiang-Feng'
_publ_section_title
;
 Eight new coordination polymers containing rigid
 4-(4-carboxy-phenyl)-pyridine-2-carboxylic acid: Synthesis, structural
 diversity, fluorescence and magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119600
_journal_paper_doi               10.1016/j.ica.2020.119600
_journal_volume                  507
_journal_year                    2020
_chemical_formula_sum            'C26 H16 Mn N2 O8'
_chemical_formula_weight         539.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.509(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0629(8)
_cell_length_b                   7.0760(3)
_cell_length_c                   8.9028(3)
_cell_measurement_reflns_used    2664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.12
_cell_volume                     1073.87(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         3.117
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.8767
_exptl_absorpt_correction_T_min  0.8281
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       Block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²+0.5157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2210
_reflns_number_total             2664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-507-119600.cif
_cod_data_source_block           Compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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      'P 21/c'
_cod_database_code               1564761
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.877
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 1.031(2) 0.434(7) 0.110(3) 0.19(2) Uiso 1 1 d D . . . .
O2 O 0.47767(6) 0.29257(15) 0.56371(12) 0.0276(2) Uani 1 1 d . . . . .
N1 N 0.60419(8) 0.43847(19) 0.86277(14) 0.0248(3) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.500000 1.000000 0.02277(10) Uani 1 2 d S . P . .
O1 O 0.44934(6) 0.43539(17) 0.77828(12) 0.0297(3) Uani 1 1 d . . . . .
C4 C 0.71474(9) 0.4555(2) 0.64020(18) 0.0258(3) Uani 1 1 d . . . . .
O3 O 0.90920(8) 0.5791(2) 0.04195(15) 0.0493(4) Uani 1 1 d . . . . .
C1 C 0.49641(9) 0.3763(2) 0.68345(16) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.58294(9) 0.4120(2) 0.71753(16) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.68058(10) 0.4660(2) 0.89787(18) 0.0306(4) Uani 1 1 d . . . . .
H6 H 0.696250 0.480445 0.998586 0.037 Uiso 1 1 calc R U . . .
C12 C 0.84947(10) 0.4142(3) 0.5430(2) 0.0343(4) Uani 1 1 d . . . . .
H12 H 0.866329 0.367658 0.636645 0.041 Uiso 1 1 calc R U . . .
O4 O 1.00029(8) 0.4348(3) 0.18814(17) 0.0542(4) Uani 1 1 d D . . . .
C3 C 0.63576(9) 0.4212(2) 0.60408(17) 0.0249(3) Uani 1 1 d . . . . .
H3 H 0.618619 0.404656 0.504346 0.030 Uiso 1 1 calc R U . . .
C7 C 0.77177(9) 0.4730(2) 0.51942(18) 0.0273(3) Uani 1 1 d . . . . .
C11 C 0.90161(10) 0.4243(3) 0.4286(2) 0.0359(4) Uani 1 1 d . . . . .
H11 H 0.952678 0.380412 0.444403 0.043 Uiso 1 1 calc R U . . .
C5 C 0.73709(10) 0.4739(2) 0.79164(19) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.789559 0.491385 0.821051 0.038 Uiso 1 1 calc R U . . .
C8 C 0.74823(10) 0.5484(2) 0.38026(19) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.696675 0.588192 0.362965 0.039 Uiso 1 1 calc R U . . .
C9 C 0.80125(10) 0.5644(3) 0.26727(19) 0.0334(4) Uani 1 1 d . . . . .
H9 H 0.785584 0.618547 0.175606 0.040 Uiso 1 1 calc R U . . .
C10 C 0.87784(10) 0.4998(2) 0.29066(19) 0.0311(3) Uani 1 1 d . . . . .
C13 C 0.93250(10) 0.5072(3) 0.16540(19) 0.0343(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'
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
C1 O2 Mn1 129.06(10) . 2_646
C2 N1 C6 117.65(13) . .
C2 N1 Mn1 111.41(10) . .
C6 N1 Mn1 129.06(11) . .
O1 Mn1 O1 180.0 3_667 .
O1 Mn1 O2 91.75(4) 3_667 4_566
O1 Mn1 O2 88.25(4) . 4_566
O1 Mn1 O2 88.25(4) 3_667 2_656
O1 Mn1 O2 91.75(4) . 2_656
O2 Mn1 O2 180.0 4_566 2_656
O1 Mn1 N1 75.95(4) 3_667 3_667
O1 Mn1 N1 104.05(4) . 3_667
O2 Mn1 N1 83.75(4) 4_566 3_667
O2 Mn1 N1 96.25(4) 2_656 3_667
O1 Mn1 N1 104.05(4) 3_667 .
O1 Mn1 N1 75.95(4) . .
O2 Mn1 N1 96.25(4) 4_566 .
O2 Mn1 N1 83.75(4) 2_656 .
N1 Mn1 N1 180.00(6) 3_667 .
C1 O1 Mn1 116.03(10) . .
C5 C4 C3 117.48(14) . .
C5 C4 C7 122.19(15) . .
C3 C4 C7 120.32(14) . .
O2 C1 O1 125.56(14) . .
O2 C1 C2 117.44(13) . .
O1 C1 C2 117.00(13) . .
N1 C2 C3 122.67(14) . .
N1 C2 C1 115.87(12) . .
C3 C2 C1 121.43(13) . .
N1 C6 C5 123.15(15) . .
C11 C12 C7 120.70(16) . .
C2 C3 C4 119.60(14) . .
C8 C7 C12 118.90(15) . .
C8 C7 C4 120.22(15) . .
C12 C7 C4 120.89(15) . .
C12 C11 C10 120.04(16) . .
C6 C5 C4 119.34(15) . .
C9 C8 C7 120.33(16) . .
C8 C9 C10 120.18(16) . .
C11 C10 C9 119.78(15) . .
C11 C10 C13 120.70(16) . .
C9 C10 C13 119.49(16) . .
O3 C13 O4 123.44(16) . .
O3 C13 C10 118.99(16) . .
O4 C13 C10 117.53(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.2490(18) .
O2 Mn1 2.1844(11) 2_646
N1 C2 1.3407(19) .
N1 C6 1.341(2) .
N1 Mn1 2.2434(13) .
Mn1 O1 2.1687(11) 3_667
Mn1 O1 2.1688(11) .
O1 C1 1.2618(18) .
C4 C5 1.391(2) .
C4 C3 1.393(2) .
C4 C7 1.487(2) .
O3 C13 1.260(2) .
C1 C2 1.515(2) .
C2 C3 1.384(2) .
C6 C5 1.381(2) .
C12 C11 1.383(2) .
C12 C7 1.397(2) .
O4 C13 1.273(2) .
C7 C8 1.392(2) .
C11 C10 1.383(2) .
C8 C9 1.387(2) .
C9 C10 1.392(2) .
C10 C13 1.486(2) .
