#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:34:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059750.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_7059750
loop_
_publ_author_name
'Smith, Jermaine A.'
'Singh-Wilmot, Marvadeen A.'
'Carter, Korey P.'
'Cahill, Christopher L.'
'Ridenour, J. August'
_publ_section_title
;
 Supramolecular assembly of lanthanide-2,3,5,6-tetrafluoroterephthalic
 acid coordination polymers via fluorine⋯fluorine interactions: a
 platform for luminescent detection of Fe3+ and nitroaromatic compounds
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12317
_journal_page_last               12330
_journal_paper_doi               10.1039/D0NJ02604B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C12 H6 F6 O9 Tb'
_chemical_formula_weight         567.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.0270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6039(12)
_cell_length_b                   11.2358(12)
_cell_length_c                   11.9986(19)
_cell_measurement_reflns_used    7313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.229
_cell_measurement_theta_min      5.088
_cell_volume                     1487.6(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7313
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_min         2.134
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.879
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             1076
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1792
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0274
_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)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1621
_reflns_number_total             1792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02604b2.cif
_cod_data_source_block           Compound_8
_cod_depositor_comments
;Adding full bibliography for 7059744--7059757.cif.

 Adding full bibliography for 7059744--7059757.cif.
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7059750
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -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
Tb1 Tb 0.12779(2) 0.5000 0.15975(2) 0.01431(9) Uani 1 2 d S T P . .
OW1 O 0.1839(3) 0.6290(3) 0.3312(3) 0.0343(7) Uani 1 1 d D . . . .
O2 O 0.1081(3) 0.5000 -0.0407(3) 0.0231(9) Uani 1 2 d S T P . .
F3 F -0.1420(2) 0.1197(2) 0.1028(2) 0.0383(6) Uani 1 1 d . . . . .
C8 C 0.0000 0.1263(5) 0.0000 0.0215(12) Uani 1 2 d S T P . .
C1 C -0.1308(5) 0.5000 0.1365(5) 0.0223(12) Uani 1 2 d S T P . .
C9 C -0.0702(3) 0.0605(3) 0.0524(3) 0.0217(9) Uani 1 1 d . . . . .
O3 O 0.0631(3) 0.3081(2) 0.0920(2) 0.0295(7) Uani 1 1 d . . . . .
O4 O 0.3180(2) 0.5971(3) 0.1618(3) 0.0363(8) Uani 1 1 d . . . . .
O1 O -0.0522(3) 0.5000 0.2326(4) 0.0407(12) Uani 1 2 d S T P . .
C7 C 0.0000 0.2599(5) 0.0000 0.0211(12) Uani 1 2 d S T P . .
C2 C -0.2637(5) 0.5000 0.1342(5) 0.0216(12) Uani 1 2 d S T P . .
F2 F 0.5077(2) 0.2883(2) 0.1420(3) 0.0503(8) Uani 1 1 d . . . . .
F1 F -0.2707(2) 0.2919(2) 0.1305(3) 0.0512(8) Uani 1 1 d . . . . .
C4 C 0.5581(4) 0.3960(4) 0.1415(4) 0.0260(9) Uani 1 1 d . . . . .
C6 C 0.3699(5) 0.5000 0.1579(5) 0.0232(13) Uani 1 2 d S T P . .
C5 C 0.4966(5) 0.5000 0.1471(5) 0.0243(13) Uani 1 2 d S T P . .
C3 C -0.3251(4) 0.3954(4) 0.1360(4) 0.0271(10) Uani 1 1 d . . . . .
OW2 O -0.3809(6) 0.0000 0.0167(6) 0.088(2) Uani 1 2 d S T P . .
HW1 H 0.174(5) 0.7118(19) 0.323(5) 0.069(19) Uiso 1 1 d D . . . .
HW2 H 0.150(8) 0.610(8) 0.394(6) 0.24(5) Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O3 Tb1 O2 74.03(7) . . ?
O3 Tb1 O3 133.78(13) . 6_565 ?
O2 Tb1 O3 74.03(7) . 6_565 ?
O3 Tb1 OW1 73.66(10) . 6_565 ?
O2 Tb1 OW1 141.49(9) . 6_565 ?
O3 Tb1 OW1 144.48(11) 6_565 6_565 ?
O3 Tb1 OW1 144.47(11) . . ?
O2 Tb1 OW1 141.49(9) . . ?
O3 Tb1 OW1 73.66(10) 6_565 . ?
OW1 Tb1 OW1 73.08(16) 6_565 . ?
O3 Tb1 O4 127.04(10) . . ?
O2 Tb1 O4 79.18(11) . . ?
O3 Tb1 O4 77.58(10) 6_565 . ?
OW1 Tb1 O4 104.59(11) 6_565 . ?
OW1 Tb1 O4 73.90(11) . . ?
O3 Tb1 O4 77.58(10) . 6_565 ?
O2 Tb1 O4 79.18(11) . 6_565 ?
O3 Tb1 O4 127.04(10) 6_565 6_565 ?
OW1 Tb1 O4 73.90(11) 6_565 6_565 ?
OW1 Tb1 O4 104.59(11) . 6_565 ?
O4 Tb1 O4 52.76(14) . 6_565 ?
O3 Tb1 O1 84.78(8) . . ?
O2 Tb1 O1 122.09(13) . . ?
O3 Tb1 O1 84.78(8) 6_565 . ?
OW1 Tb1 O1 74.85(11) 6_565 . ?
OW1 Tb1 O1 74.84(11) . . ?
O4 Tb1 O1 147.33(9) . . ?
O4 Tb1 O1 147.33(9) 6_565 . ?
O3 Tb1 O2 69.45(7) . 5_565 ?
O2 Tb1 O2 72.08(13) . 5_565 ?
O3 Tb1 O2 69.45(7) 6_565 5_565 ?
OW1 Tb1 O2 114.46(9) 6_565 5_565 ?
OW1 Tb1 O2 114.46(9) . 5_565 ?
O4 Tb1 O2 140.87(9) . 5_565 ?
O4 Tb1 O2 140.87(9) 6_565 5_565 ?
O1 Tb1 O2 50.01(12) . 5_565 ?
O3 Tb1 C6 102.14(8) . . ?
O2 Tb1 C6 76.88(14) . . ?
O3 Tb1 C6 102.14(8) 6_565 . ?
OW1 Tb1 C6 90.01(12) 6_565 . ?
OW1 Tb1 C6 90.01(12) . . ?
O4 Tb1 C6 26.40(7) . . ?
O4 Tb1 C6 26.40(7) 6_565 . ?
O1 Tb1 C6 161.02(15) . . ?
O2 Tb1 C6 148.97(13) 5_565 . ?
O3 Tb1 C1 76.01(8) . . ?
O2 Tb1 C1 97.49(15) . . ?
O3 Tb1 C1 76.01(8) 6_565 . ?
OW1 Tb1 C1 94.51(12) 6_565 . ?
OW1 Tb1 C1 94.51(12) . . ?
O4 Tb1 C1 153.25(7) . . ?
O4 Tb1 C1 153.25(7) 6_565 . ?
O1 Tb1 C1 24.61(14) . . ?
O2 Tb1 C1 25.40(13) 5_565 . ?
C6 Tb1 C1 174.37(16) . . ?
Tb1 OW1 HW1 121(3) . . ?
Tb1 OW1 HW2 117(6) . . ?
HW1 OW1 HW2 103(6) . . ?
C1 O2 Tb1 163.1(3) 5_565 . ?
C1 O2 Tb1 88.9(3) 5_565 5_565 ?
Tb1 O2 Tb1 107.92(13) . 5_565 ?
C9 C8 C9 115.6(5) . 2 ?
C9 C8 C7 122.2(2) . . ?
C9 C8 C7 122.2(2) 2 . ?
O1 C1 O2 123.6(5) . 5_565 ?
O1 C1 C2 117.8(5) . . ?
O2 C1 C2 118.6(5) 5_565 . ?
O1 C1 Tb1 57.9(3) . . ?
O2 C1 Tb1 65.6(3) 5_565 . ?
C2 C1 Tb1 175.8(4) . . ?
F3 C9 C9 119.6(2) . 6 ?
F3 C9 C8 118.2(4) . . ?
C9 C9 C8 122.2(2) 6 . ?
C7 O3 Tb1 138.2(3) . . ?
C6 O4 Tb1 93.1(3) . . ?
C1 O1 Tb1 97.4(3) . . ?
O3 C7 O3 128.4(5) 2 . ?
O3 C7 C8 115.8(3) 2 . ?
O3 C7 C8 115.8(3) . . ?
C3 C2 C3 117.1(5) 6_565 . ?
C3 C2 C1 121.4(2) 6_565 . ?
C3 C2 C1 121.4(2) . . ?
F2 C4 C3 115.6(4) . 1_655 ?
F2 C4 C5 121.9(4) . . ?
C3 C4 C5 122.5(4) 1_655 . ?
O4 C6 O4 120.9(5) . 6_565 ?
O4 C6 C5 119.5(2) . . ?
O4 C6 C5 119.5(2) 6_565 . ?
O4 C6 Tb1 60.5(2) . . ?
O4 C6 Tb1 60.5(2) 6_565 . ?
C5 C6 Tb1 175.7(4) . . ?
C4 C5 C4 115.5(5) 6_565 . ?
C4 C5 C6 122.3(2) 6_565 . ?
C4 C5 C6 122.3(2) . . ?
F1 C3 C2 119.2(4) . . ?
F1 C3 C4 119.6(4) . 1_455 ?
C2 C3 C4 121.2(4) . 1_455 ?
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
Tb1 O3 2.345(3) . ?
Tb1 O2 2.345(4) . ?
Tb1 O3 2.345(3) 6_565 ?
Tb1 OW1 2.435(3) 6_565 ?
Tb1 OW1 2.435(3) . ?
Tb1 O4 2.455(3) . ?
Tb1 O4 2.455(3) 6_565 ?
Tb1 O1 2.501(4) . ?
Tb1 O2 2.666(4) 5_565 ?
Tb1 C6 2.816(5) . ?
Tb1 C1 2.926(5) . ?
OW1 HW1 0.94(2) . ?
OW1 HW2 0.98(2) . ?
O2 C1 1.256(6) 5_565 ?
O2 Tb1 2.666(4) 5_565 ?
F3 C9 1.347(4) . ?
C8 C9 1.387(5) . ?
C8 C9 1.387(5) 2 ?
C8 C7 1.501(7) . ?
C1 O1 1.229(7) . ?
C1 O2 1.256(6) 5_565 ?
C1 C2 1.534(7) . ?
C9 C9 1.360(8) 6 ?
O3 C7 1.244(3) . ?
O4 C6 1.254(4) . ?
C7 O3 1.243(3) 2 ?
C2 C3 1.377(5) 6_565 ?
C2 C3 1.377(5) . ?
F2 C4 1.345(4) . ?
F1 C3 1.335(4) . ?
C4 C3 1.378(5) 1_655 ?
C4 C5 1.382(5) . ?
C6 O4 1.254(4) 6_565 ?
C6 C5 1.515(7) . ?
C5 C4 1.382(5) 6_565 ?
C3 C4 1.378(5) 1_455 ?
