#------------------------------------------------------------------------------
#$Date: 2022-09-15 00:31:47 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277850 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/54/7245487.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_7245487
loop_
_publ_author_name
'Zhao, Qiang'
'Li, Qi-yang'
'Li, Jing'
_publ_section_title
;
 Structures, fluorescence and magnetism of a series of coordination
 polymers driven by a tricarboxypyridine ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00726F
_journal_year                    2022
_chemical_formula_sum            'C14 H10 N O9 Zn'
_chemical_formula_weight         401.60
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                105.48(3)
_cell_angle_beta                 103.44(3)
_cell_angle_gamma                106.57(2)
_cell_formula_units_Z            2
_cell_length_a                   7.848(9)
_cell_length_b                   9.214(11)
_cell_length_c                   11.37(2)
_cell_measurement_reflns_used    535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.948
_cell_measurement_theta_min      3.016
_cell_volume                     715.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3497
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.770
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_refine_diff_density_max         1.877
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1956P)²+0.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2710
_refine_ls_wR_factor_ref         0.3176
_reflns_number_gt                1510
_reflns_number_total             2480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00726f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7245487
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
Zn1 Zn 0.12434(16) 1.25248(14) 0.91140(16) 0.0515(7) Uani 1 1 d . . .
O4 O 0.2048(11) 0.6893(8) 0.7533(7) 0.0412(19) Uani 1 1 d . . .
O5 O 0.0819(11) 0.2999(9) 0.7483(10) 0.061(3) Uani 1 1 d . . .
O6 O 0.3743(11) 0.4657(9) 0.8521(8) 0.046(2) Uani 1 1 d . . .
O3 O 0.8794(10) 1.0905(9) 0.8932(10) 0.058(3) Uani 1 1 d . . .
O2 O 0.8424(11) 1.3261(9) 0.9241(9) 0.053(2) Uani 1 1 d . . .
O7 O 0.317(3) 0.159(2) 0.6094(13) 0.161(7) Uani 1 1 d U . .
O1 O 0.2520(10) 1.4186(9) 1.0877(8) 0.048(2) Uani 1 1 d . . .
N1 N 0.2814(11) 1.1114(10) 0.8885(9) 0.036(2) Uani 1 1 d . . .
C3 C 0.7780(14) 1.1777(13) 0.9013(10) 0.035(2) Uani 1 1 d . . .
C2 C 0.5747(12) 1.0924(11) 0.8768(9) 0.025(2) Uani 1 1 d . . .
C4 C 0.4909(14) 0.9251(12) 0.8221(10) 0.033(2) Uani 1 1 d . . .
H4 H 0.5602 0.8616 0.8005 0.039 Uiso 1 1 calc R . .
C6 C 0.1997(12) 0.9487(11) 0.8362(10) 0.030(2) Uani 1 1 d . . .
H6 H 0.0727 0.8984 0.8240 0.036 Uiso 1 1 calc R . .
C7 C 0.2321(14) 0.5998(13) 0.6455(10) 0.037(3) Uani 1 1 d . . .
C5 C 0.3006(15) 0.8563(11) 0.8008(10) 0.033(2) Uani 1 1 d . . .
C1 C 0.4681(14) 1.1805(12) 0.9095(10) 0.032(2) Uani 1 1 d . . .
H1 H 0.5263 1.2927 0.9478 0.039 Uiso 1 1 calc R . .
C8 C 0.2386(14) 0.4521(15) 0.6405(11) 0.045(3) Uani 1 1 d . . .
C9 C 0.2334(15) 0.4009(12) 0.7544(12) 0.043(3) Uani 1 1 d . . .
C13 C 0.2480(19) 0.556(3) 0.4309(14) 0.095(7) Uani 1 1 d . . .
H13 H 0.2544 0.5913 0.3623 0.114 Uiso 1 1 calc R . .
C14 C 0.2360(16) 0.6507(18) 0.5418(12) 0.058(4) Uani 1 1 d . . .
H14 H 0.2303 0.7517 0.5475 0.069 Uiso 1 1 calc R . .
C10 C 0.247(2) 0.353(2) 0.5295(15) 0.087(6) Uani 1 1 d . . .
C11 C 0.271(3) 0.203(3) 0.521(2) 0.120(7) Uani 1 1 d U . .
C12 C 0.250(2) 0.400(3) 0.4252(17) 0.112(9) Uani 1 1 d . . .
H12 H 0.2542 0.3303 0.3507 0.134 Uiso 1 1 calc R . .
O9 O 0.698(2) 0.1389(18) 0.6234(16) 0.130(5) Uani 1 1 d . . .
O8 O 0.216(3) 0.101(2) 0.3952(14) 0.192(8) Uani 1 1 d U . .
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
_geom_angle_publ_flag
O1 Zn1 O5 124.8(4) . 1_565 ?
O1 Zn1 O3 112.8(4) . 1_455 ?
O5 Zn1 O3 105.9(4) 1_565 1_455 ?
O1 Zn1 N1 106.6(4) . . ?
O5 Zn1 N1 102.4(4) 1_565 . ?
O3 Zn1 N1 101.3(3) 1_455 . ?
O1 Zn1 C3 100.4(3) . 1_455 ?
O5 Zn1 C3 94.7(3) 1_565 1_455 ?
O3 Zn1 C3 29.3(3) 1_455 1_455 ?
N1 Zn1 C3 130.5(3) . 1_455 ?
C7 O4 C5 117.2(8) . . ?
C9 O5 Zn1 108.4(8) . 1_545 ?
C3 O3 Zn1 101.2(6) . 1_655 ?
C6 N1 C1 118.1(8) . . ?
C6 N1 Zn1 121.2(6) . . ?
C1 N1 Zn1 120.1(7) . . ?
O2 C3 O3 122.7(9) . . ?
O2 C3 C2 120.4(9) . . ?
O3 C3 C2 116.9(9) . . ?
O2 C3 Zn1 73.3(6) . 1_655 ?
O3 C3 Zn1 49.5(5) . 1_655 ?
C2 C3 Zn1 165.3(7) . 1_655 ?
C1 C2 C4 119.3(9) . . ?
C1 C2 C3 119.4(8) . . ?
C4 C2 C3 121.3(9) . . ?
C5 C4 C2 117.3(9) . . ?
C5 C4 H4 121.3 . . ?
C2 C4 H4 121.3 . . ?
N1 C6 C5 120.9(8) . . ?
N1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C14 121.1(11) . . ?
C8 C7 O4 117.1(10) . . ?
C14 C7 O4 121.6(11) . . ?
C6 C5 C4 121.5(9) . . ?
C6 C5 O4 116.2(9) . . ?
C4 C5 O4 122.0(9) . . ?
N1 C1 C2 122.8(9) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C7 C8 C10 118.8(14) . . ?
C7 C8 C9 119.5(9) . . ?
C10 C8 C9 121.7(13) . . ?
O6 C9 O5 122.9(13) . . ?
O6 C9 C8 118.5(10) . . ?
O5 C9 C8 118.5(10) . . ?
C14 C13 C12 117.2(18) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C13 C14 C7 121.4(17) . . ?
C13 C14 H14 119.3 . . ?
C7 C14 H14 119.3 . . ?
C12 C10 C8 121.4(16) . . ?
C12 C10 C11 116.2(17) . . ?
C8 C10 C11 122.1(19) . . ?
O7 C11 O8 120.8(18) . . ?
O7 C11 C10 126.6(19) . . ?
O8 C11 C10 112.3(18) . . ?
C10 C12 C13 120.1(15) . . ?
C10 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.980(9) . ?
Zn1 O5 1.992(10) 1_565 ?
Zn1 O3 1.995(7) 1_455 ?
Zn1 N1 2.039(8) . ?
Zn1 C3 2.573(10) 1_455 ?
O4 C7 1.384(12) . ?
O4 C5 1.390(11) . ?
O5 C9 1.257(13) . ?
O5 Zn1 1.992(10) 1_545 ?
O6 C9 1.229(13) . ?
O3 C3 1.283(12) . ?
O3 Zn1 1.995(7) 1_655 ?
O2 C3 1.244(13) . ?
O7 C11 1.20(3) . ?
N1 C6 1.346(12) . ?
N1 C1 1.354(13) . ?
C3 C2 1.484(13) . ?
C3 Zn1 2.573(10) 1_655 ?
C2 C1 1.367(13) . ?
C2 C4 1.384(13) . ?
C4 C5 1.379(14) . ?
C4 H4 0.9300 . ?
C6 C5 1.365(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(17) . ?
C7 C14 1.383(18) . ?
C1 H1 0.9300 . ?
C8 C10 1.374(17) . ?
C8 C9 1.497(18) . ?
C13 C14 1.37(2) . ?
C13 C12 1.42(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C10 C12 1.37(3) . ?
C10 C11 1.42(3) . ?
C11 O8 1.37(2) . ?
C12 H12 0.9300 . ?
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
_geom_torsion_publ_flag
O1 Zn1 N1 C6 135.0(8) . . . . ?
O5 Zn1 N1 C6 -92.5(9) 1_565 . . . ?
O3 Zn1 N1 C6 16.8(9) 1_455 . . . ?
C3 Zn1 N1 C6 14.9(11) 1_455 . . . ?
O1 Zn1 N1 C1 -54.0(9) . . . . ?
O5 Zn1 N1 C1 78.5(8) 1_565 . . . ?
O3 Zn1 N1 C1 -172.2(8) 1_455 . . . ?
C3 Zn1 N1 C1 -174.1(7) 1_455 . . . ?
Zn1 O3 C3 O2 -4.3(13) 1_655 . . . ?
Zn1 O3 C3 C2 173.3(8) 1_655 . . . ?
O2 C3 C2 C1 -15.7(16) . . . . ?
O3 C3 C2 C1 166.6(10) . . . . ?
Zn1 C3 C2 C1 -173(3) 1_655 . . . ?
O2 C3 C2 C4 164.7(11) . . . . ?
O3 C3 C2 C4 -13.0(16) . . . . ?
Zn1 C3 C2 C4 8(4) 1_655 . . . ?
C1 C2 C4 C5 1.4(15) . . . . ?
C3 C2 C4 C5 -178.9(9) . . . . ?
C1 N1 C6 C5 -2.4(15) . . . . ?
Zn1 N1 C6 C5 168.7(8) . . . . ?
C5 O4 C7 C8 143.1(10) . . . . ?
C5 O4 C7 C14 -42.5(14) . . . . ?
N1 C6 C5 C4 2.7(16) . . . . ?
N1 C6 C5 O4 177.2(9) . . . . ?
C2 C4 C5 C6 -2.2(16) . . . . ?
C2 C4 C5 O4 -176.3(9) . . . . ?
C7 O4 C5 C6 137.0(10) . . . . ?
C7 O4 C5 C4 -48.6(14) . . . . ?
C6 N1 C1 C2 1.7(15) . . . . ?
Zn1 N1 C1 C2 -169.5(8) . . . . ?
C4 C2 C1 N1 -1.3(16) . . . . ?
C3 C2 C1 N1 179.1(9) . . . . ?
C14 C7 C8 C10 -0.9(17) . . . . ?
O4 C7 C8 C10 173.6(11) . . . . ?
C14 C7 C8 C9 -179.8(10) . . . . ?
O4 C7 C8 C9 -5.3(14) . . . . ?
Zn1 O5 C9 O6 -5.8(13) 1_545 . . . ?
Zn1 O5 C9 C8 178.1(7) 1_545 . . . ?
C7 C8 C9 O6 -72.8(13) . . . . ?
C10 C8 C9 O6 108.3(14) . . . . ?
C7 C8 C9 O5 103.5(12) . . . . ?
C10 C8 C9 O5 -75.4(15) . . . . ?
C12 C13 C14 C7 2(2) . . . . ?
C8 C7 C14 C13 -0.6(17) . . . . ?
O4 C7 C14 C13 -174.7(10) . . . . ?
C7 C8 C10 C12 1(2) . . . . ?
C9 C8 C10 C12 179.6(12) . . . . ?
C7 C8 C10 C11 174.3(16) . . . . ?
C9 C8 C10 C11 -7(2) . . . . ?
C12 C10 C11 O7 161(2) . . . . ?
C8 C10 C11 O7 -13(4) . . . . ?
C12 C10 C11 O8 -26(3) . . . . ?
C8 C10 C11 O8 160.4(19) . . . . ?
C8 C10 C12 C13 1(2) . . . . ?
C11 C10 C12 C13 -173.2(17) . . . . ?
C14 C13 C12 C10 -2(2) . . . . ?
