#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:31:47 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245491.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_7245491
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            'C28 H20 Fe N2 O16'
_chemical_formula_weight         696.25
_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                78.291(15)
_cell_angle_beta                 88.781(16)
_cell_angle_gamma                61.903(13)
_cell_formula_units_Z            1
_cell_length_a                   8.122(8)
_cell_length_b                   8.508(8)
_cell_length_c                   10.995(10)
_cell_measurement_reflns_used    2108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.78
_cell_volume                     653.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3122
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.670
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0861P)²+0.6665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                1956
_reflns_number_total             2251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00726f2.cif
_cod_data_source_block           8
_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               7245491
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
N1 N 0.6165(4) 1.2203(4) 0.9625(2) 0.0230(6) Uani 1 1 d . . .
C14 C 0.7458(4) 0.8654(4) 0.9275(3) 0.0242(7) Uani 1 1 d . . .
H14 H 0.7886 0.7475 0.9160 0.029 Uiso 1 1 calc R . .
C10 C 0.5516(4) 1.1881(4) 0.8643(3) 0.0232(7) Uani 1 1 d . . .
H10 H 0.4621 1.2870 0.8066 0.028 Uiso 1 1 calc R . .
C9 C 0.6119(4) 1.0146(4) 0.8450(3) 0.0222(7) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.5000 1.0000 0.0200(2) Uani 1 2 d S . .
O1 O 0.7678(3) 0.4107(3) 1.0994(2) 0.0297(6) Uani 1 1 d . . .
O2 O 0.5900(3) 0.5955(3) 0.8378(2) 0.0279(6) Uani 1 1 d . . .
O3 O 0.3557(3) 0.7163(3) 0.6904(2) 0.0288(6) Uani 1 1 d . . .
O5 O 0.7194(4) 0.5008(4) 0.4056(2) 0.0344(6) Uani 1 1 d . . .
O4 O 0.7011(4) 0.3959(3) 0.6051(2) 0.0322(6) Uani 1 1 d . . .
O8 O 0.9708(4) 0.5891(3) 1.1396(3) 0.0405(7) Uani 1 1 d . . .
O7 O 1.0496(4) 0.7884(4) 1.1885(2) 0.0366(6) Uani 1 1 d . . .
O6 O 0.5221(3) 0.9969(3) 0.7487(2) 0.0269(6) Uani 1 1 d . . .
C3 C 0.7177(4) 0.6726(4) 0.5468(3) 0.0222(7) Uani 1 1 d . . .
C8 C 0.6350(4) 0.9036(4) 0.6621(3) 0.0233(7) Uani 1 1 d . . .
C2 C 0.6256(4) 0.7496(4) 0.6456(3) 0.0207(7) Uani 1 1 d . . .
C1 C 0.5147(4) 0.6799(4) 0.7308(3) 0.0215(7) Uani 1 1 d . . .
C11 C 0.7475(5) 1.0758(4) 1.0416(3) 0.0242(7) Uani 1 1 d . . .
H11 H 0.7967 1.0953 1.1092 0.029 Uiso 1 1 calc R . .
C5 C 0.8179(5) 0.7435(5) 0.4729(3) 0.0272(7) Uani 1 1 d . . .
H5A H 0.8775 0.6909 0.4074 0.033 Uiso 1 1 calc R . .
C13 C 0.9523(5) 0.7413(5) 1.1228(3) 0.0278(8) Uani 1 1 d . . .
C6 C 0.8299(5) 0.8924(5) 0.4959(3) 0.0306(8) Uani 1 1 d . . .
H6 H 0.9002 0.9375 0.4477 0.037 Uiso 1 1 calc R . .
C4 C 0.7105(4) 0.5103(4) 0.5248(3) 0.0234(7) Uani 1 1 d . . .
C7 C 0.7366(5) 0.9728(5) 0.5908(3) 0.0295(8) Uani 1 1 d . . .
H7A H 0.7425 1.0735 0.6065 0.035 Uiso 1 1 calc R . .
C12 C 0.8141(5) 0.8984(5) 1.0282(3) 0.0250(7) 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'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 '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
C11 N1 C10 116.9(3) . . ?
C11 N1 Fe1 120.8(2) . 1_565 ?
C10 N1 Fe1 122.2(2) . 1_565 ?
C9 C14 C12 117.1(3) . . ?
C9 C14 H14 121.4 . . ?
C12 C14 H14 121.4 . . ?
N1 C10 C9 122.9(3) . . ?
N1 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O6 C9 C14 122.0(3) . . ?
O6 C9 C10 117.7(3) . . ?
C14 C9 C10 120.1(3) . . ?
O2 Fe1 O2 180.00(12) . 2_667 ?
O2 Fe1 O1 89.79(11) . 2_667 ?
O2 Fe1 O1 90.21(11) 2_667 2_667 ?
O2 Fe1 O1 90.21(11) . . ?
O2 Fe1 O1 89.79(11) 2_667 . ?
O1 Fe1 O1 180.0 2_667 . ?
O2 Fe1 N1 87.37(11) . 2_677 ?
O2 Fe1 N1 92.63(11) 2_667 2_677 ?
O1 Fe1 N1 87.91(10) 2_667 2_677 ?
O1 Fe1 N1 92.09(10) . 2_677 ?
O2 Fe1 N1 92.63(11) . 1_545 ?
O2 Fe1 N1 87.37(11) 2_667 1_545 ?
O1 Fe1 N1 92.09(10) 2_667 1_545 ?
O1 Fe1 N1 87.91(10) . 1_545 ?
N1 Fe1 N1 180.0 2_677 1_545 ?
C1 O2 Fe1 134.3(2) . . ?
C9 O6 C8 116.6(3) . . ?
C5 C3 C2 121.1(3) . . ?
C5 C3 C4 120.3(3) . . ?
C2 C3 C4 118.6(3) . . ?
C7 C8 C2 122.8(3) . . ?
C7 C8 O6 120.0(3) . . ?
C2 C8 O6 116.9(3) . . ?
C8 C2 C3 116.5(3) . . ?
C8 C2 C1 119.2(3) . . ?
C3 C2 C1 124.3(3) . . ?
O2 C1 O3 125.8(3) . . ?
O2 C1 C2 116.0(3) . . ?
O3 C1 C2 118.1(3) . . ?
N1 C11 C12 123.3(3) . . ?
N1 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C3 C5 C6 120.5(3) . . ?
C3 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
O8 C13 O7 123.9(3) . . ?
O8 C13 C12 123.8(3) . . ?
O7 C13 C12 112.2(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O4 C4 O5 122.8(3) . . ?
O4 C4 C3 124.6(3) . . ?
O5 C4 C3 112.6(3) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C11 C12 C14 119.7(3) . . ?
C11 C12 C13 121.2(3) . . ?
C14 C12 C13 119.1(3) . . ?
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
N1 C11 1.331(4) . ?
N1 C10 1.341(4) . ?
N1 Fe1 2.234(3) 1_565 ?
C14 C9 1.375(5) . ?
C14 C12 1.383(5) . ?
C14 H14 0.9300 . ?
C10 C9 1.380(5) . ?
C10 H10 0.9300 . ?
C9 O6 1.370(4) . ?
Fe1 O2 2.071(3) . ?
Fe1 O2 2.071(3) 2_667 ?
Fe1 O1 2.170(3) 2_667 ?
Fe1 O1 2.170(3) . ?
Fe1 N1 2.234(3) 2_677 ?
Fe1 N1 2.234(3) 1_545 ?
O2 C1 1.244(4) . ?
O3 C1 1.247(4) . ?
O5 C4 1.327(4) . ?
O4 C4 1.205(4) . ?
O8 C13 1.206(4) . ?
O7 C13 1.322(4) . ?
O6 C8 1.401(4) . ?
C3 C5 1.387(5) . ?
C3 C2 1.400(5) . ?
C3 C4 1.476(5) . ?
C8 C7 1.373(5) . ?
C8 C2 1.395(5) . ?
C2 C1 1.511(5) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9300 . ?
C13 C12 1.483(5) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9300 . ?
C7 H7A 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
C11 N1 C10 C9 1.5(5) . . . . ?
Fe1 N1 C10 C9 -174.9(2) 1_565 . . . ?
C12 C14 C9 O6 -173.8(3) . . . . ?
C12 C14 C9 C10 0.2(5) . . . . ?
N1 C10 C9 O6 173.4(3) . . . . ?
N1 C10 C9 C14 -0.9(5) . . . . ?
O2 Fe1 O2 C1 60(58) 2_667 . . . ?
O1 Fe1 O2 C1 4.2(3) 2_667 . . . ?
O1 Fe1 O2 C1 -175.8(3) . . . . ?
N1 Fe1 O2 C1 -83.7(3) 2_677 . . . ?
N1 Fe1 O2 C1 96.3(3) 1_545 . . . ?
C14 C9 O6 C8 -59.6(4) . . . . ?
C10 C9 O6 C8 126.2(3) . . . . ?
C9 O6 C8 C7 -63.4(4) . . . . ?
C9 O6 C8 C2 121.9(3) . . . . ?
C7 C8 C2 C3 -3.4(5) . . . . ?
O6 C8 C2 C3 171.2(3) . . . . ?
C7 C8 C2 C1 178.2(3) . . . . ?
O6 C8 C2 C1 -7.2(4) . . . . ?
C5 C3 C2 C8 2.1(4) . . . . ?
C4 C3 C2 C8 -179.5(3) . . . . ?
C5 C3 C2 C1 -179.6(3) . . . . ?
C4 C3 C2 C1 -1.2(4) . . . . ?
Fe1 O2 C1 O3 -7.2(5) . . . . ?
Fe1 O2 C1 C2 170.3(2) . . . . ?
C8 C2 C1 O2 -75.9(4) . . . . ?
C3 C2 C1 O2 105.9(4) . . . . ?
C8 C2 C1 O3 101.8(4) . . . . ?
C3 C2 C1 O3 -76.4(4) . . . . ?
C10 N1 C11 C12 -1.6(5) . . . . ?
Fe1 N1 C11 C12 174.8(3) 1_565 . . . ?
C2 C3 C5 C6 0.4(5) . . . . ?
C4 C3 C5 C6 -177.9(3) . . . . ?
C3 C5 C6 C7 -1.9(5) . . . . ?
C5 C3 C4 O4 147.2(3) . . . . ?
C2 C3 C4 O4 -31.2(5) . . . . ?
C5 C3 C4 O5 -31.5(4) . . . . ?
C2 C3 C4 O5 150.1(3) . . . . ?
C2 C8 C7 C6 2.0(5) . . . . ?
O6 C8 C7 C6 -172.4(3) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
N1 C11 C12 C14 1.1(5) . . . . ?
N1 C11 C12 C13 -176.5(3) . . . . ?
C9 C14 C12 C11 -0.3(5) . . . . ?
C9 C14 C12 C13 177.2(3) . . . . ?
O8 C13 C12 C11 155.2(4) . . . . ?
O7 C13 C12 C11 -23.2(5) . . . . ?
O8 C13 C12 C14 -22.4(5) . . . . ?
O7 C13 C12 C14 159.2(3) . . . . ?
