#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:34:39 +0200 (mar 06 de oct de 2020) $
#$Revision: 257641 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/97/7059754.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_7059754
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 Ho O9'
_chemical_formula_weight         573.10
_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
_audit_update_record
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.321(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5655(7)
_cell_length_b                   11.1980(4)
_cell_length_c                   12.0457(5)
_cell_measurement_reflns_used    7693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.710
_cell_measurement_theta_min      5.091
_cell_volume                     1480.97(13)
_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 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0147
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7692
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.468
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             1084
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0117
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+1.2506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1893
_reflns_number_total             1933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02604b2.cif
_cod_data_source_block           Compound_10
_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               7059754
_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.
;
_shelxl_version_number           2014-1
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
Ho1 Ho 0.37160(2) 0.0000 0.84091(2) 0.01400(4) Uani 1 2 d S T P . .
C1 C 0.6314(2) 0.0000 0.8658(2) 0.0227(5) Uani 1 2 d S T P . .
O2 O 0.39070(16) 0.0000 1.03926(16) 0.0251(4) Uani 1 2 d S T P . .
O1 O 0.54959(17) 0.0000 0.76993(17) 0.0388(5) Uani 1 2 d S T P . .
OW1 O 0.31584(14) -0.12795(14) 0.67151(13) 0.0336(3) Uani 1 1 d D . . . .
O4 O 0.43675(12) 0.19097(11) 0.90723(11) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.18238(12) -0.09759(13) 0.83766(14) 0.0359(3) Uani 1 1 d . . . . .
F1 F 0.77029(12) 0.20910(12) 0.86962(16) 0.0536(4) Uani 1 1 d . . . . .
F2 F -0.00778(12) 0.21231(12) 0.85690(16) 0.0528(4) Uani 1 1 d . . . . .
C6 C 0.1307(2) 0.0000 0.8415(2) 0.0234(5) Uani 1 2 d S T P . .
C4 C -0.05816(16) 0.10543(17) 0.85803(18) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.5000 0.2392(2) 1.0000 0.0226(5) Uani 1 2 d S T P . .
C3 C 0.82438(16) 0.10486(17) 0.86474(18) 0.0276(4) Uani 1 1 d . . . . .
C5 C 0.0042(2) 0.0000 0.8531(2) 0.0229(5) Uani 1 2 d S T P . .
C2 C 0.7628(2) 0.0000 0.8662(2) 0.0227(5) Uani 1 2 d S T P . .
C9 C 0.57018(16) 0.43846(15) 0.94772(16) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.5000 0.3744(2) 1.0000 0.0223(5) Uani 1 2 d S T P . .
F3 F 0.64160(12) 0.38011(11) 0.89691(12) 0.0409(3) Uani 1 1 d . . . . .
OW2 O 0.3811(3) 0.0000 0.4875(3) 0.0916(12) Uani 1 2 d S T P . .
H50 H 0.323(3) -0.2095(17) 0.679(3) 0.091(12) Uiso 1 1 d D . . . .
H51 H 0.345(4) -0.117(4) 0.610(3) 0.116(15) 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'
Ho Ho -0.2175 4.6783 '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
O4 Ho1 O4 133.92(6) . 6 ?
O4 Ho1 O2 74.42(4) . . ?
O4 Ho1 O2 74.42(4) 6 . ?
O4 Ho1 OW1 73.47(5) . 6 ?
O4 Ho1 OW1 144.08(5) 6 6 ?
O2 Ho1 OW1 141.50(4) . 6 ?
O4 Ho1 OW1 144.08(5) . . ?
O4 Ho1 OW1 73.47(5) 6 . ?
O2 Ho1 OW1 141.50(4) . . ?
OW1 Ho1 OW1 72.98(8) 6 . ?
O4 Ho1 O3 77.60(5) . 6 ?
O4 Ho1 O3 127.67(5) 6 6 ?
O2 Ho1 O3 79.14(5) . 6 ?
OW1 Ho1 O3 73.72(5) 6 6 ?
OW1 Ho1 O3 104.67(5) . 6 ?
O4 Ho1 O3 127.67(5) . . ?
O4 Ho1 O3 77.60(5) 6 . ?
O2 Ho1 O3 79.14(5) . . ?
OW1 Ho1 O3 104.67(5) 6 . ?
OW1 Ho1 O3 73.72(5) . . ?
O3 Ho1 O3 53.32(7) 6 . ?
O4 Ho1 O1 84.45(4) . . ?
O4 Ho1 O1 84.45(4) 6 . ?
O2 Ho1 O1 122.38(6) . . ?
OW1 Ho1 O1 74.73(5) 6 . ?
OW1 Ho1 O1 74.73(5) . . ?
O3 Ho1 O1 147.00(4) 6 . ?
O3 Ho1 O1 147.00(4) . . ?
O4 Ho1 O2 69.34(3) . 5_657 ?
O4 Ho1 O2 69.34(3) 6 5_657 ?
O2 Ho1 O2 72.32(6) . 5_657 ?
OW1 Ho1 O2 114.41(5) 6 5_657 ?
OW1 Ho1 O2 114.41(5) . 5_657 ?
O3 Ho1 O2 140.81(5) 6 5_657 ?
O3 Ho1 O2 140.81(5) . 5_657 ?
O1 Ho1 O2 50.06(6) . 5_657 ?
O4 Ho1 C6 102.44(4) . . ?
O4 Ho1 C6 102.44(4) 6 . ?
O2 Ho1 C6 76.71(7) . . ?
OW1 Ho1 C6 90.02(6) 6 . ?
OW1 Ho1 C6 90.03(6) . . ?
O3 Ho1 C6 26.68(3) 6 . ?
O3 Ho1 C6 26.68(3) . . ?
O1 Ho1 C6 160.90(7) . . ?
O2 Ho1 C6 149.03(6) 5_657 . ?
O4 Ho1 C1 75.71(4) . . ?
O4 Ho1 C1 75.71(4) 6 . ?
O2 Ho1 C1 97.57(7) . . ?
OW1 Ho1 C1 94.57(5) 6 . ?
OW1 Ho1 C1 94.57(5) . . ?
O3 Ho1 C1 152.97(4) 6 . ?
O3 Ho1 C1 152.97(4) . . ?
O1 Ho1 C1 24.81(7) . . ?
O2 Ho1 C1 25.26(6) 5_657 . ?
C6 Ho1 C1 174.29(7) . . ?
O1 C1 O2 122.4(2) . 5_657 ?
O1 C1 C2 118.2(2) . . ?
O2 C1 C2 119.3(2) 5_657 . ?
O1 C1 Ho1 56.40(13) . . ?
O2 C1 Ho1 66.04(13) 5_657 . ?
C2 C1 Ho1 174.61(17) . . ?
C1 O2 Ho1 163.62(17) 5_657 . ?
C1 O2 Ho1 88.70(15) 5_657 5_657 ?
Ho1 O2 Ho1 107.68(6) . 5_657 ?
C1 O1 Ho1 98.79(15) . . ?
Ho1 OW1 H50 121(2) . . ?
Ho1 OW1 H51 123(3) . . ?
H50 OW1 H51 99(3) . . ?
C7 O4 Ho1 137.76(13) . . ?
C6 O3 Ho1 92.55(12) . . ?
O3 C6 O3 121.4(2) . 6 ?
O3 C6 C5 119.31(11) . . ?
O3 C6 C5 119.31(11) 6 . ?
O3 C6 Ho1 60.77(11) . . ?
O3 C6 Ho1 60.77(11) 6 . ?
C5 C6 Ho1 175.11(18) . . ?
F2 C4 C3 116.38(16) . 1_455 ?
F2 C4 C5 121.76(15) . . ?
C3 C4 C5 121.86(17) 1_455 . ?
O4 C7 O4 128.8(2) . 2_657 ?
O4 C7 C8 115.59(11) . . ?
O4 C7 C8 115.59(11) 2_657 . ?
F1 C3 C2 119.60(16) . . ?
F1 C3 C4 118.69(17) . 1_655 ?
C2 C3 C4 121.71(17) . 1_655 ?
C4 C5 C4 115.7(2) . 6 ?
C4 C5 C6 122.14(10) . . ?
C4 C5 C6 122.14(10) 6 . ?
C3 C2 C3 117.1(2) 6 . ?
C3 C2 C1 121.44(11) 6 . ?
C3 C2 C1 121.44(11) . . ?
F3 C9 C8 119.44(16) . . ?
F3 C9 C9 119.13(9) . 6_565 ?
C8 C9 C9 121.43(11) . 6_565 ?
C9 C8 C9 117.1(2) . 2_657 ?
C9 C8 C7 121.42(11) . . ?
C9 C8 C7 121.43(11) 2_657 . ?
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
Ho1 O4 2.3239(12) . ?
Ho1 O4 2.3240(12) 6 ?
Ho1 O2 2.3292(18) . ?
Ho1 OW1 2.4095(14) 6 ?
Ho1 OW1 2.4095(14) . ?
Ho1 O3 2.4354(13) 6 ?
Ho1 O3 2.4354(13) . ?
Ho1 O1 2.4648(19) . ?
Ho1 O2 2.6733(18) 5_657 ?
Ho1 C6 2.788(2) . ?
Ho1 C1 2.925(2) . ?
C1 O1 1.242(3) . ?
C1 O2 1.248(3) 5_657 ?
C1 C2 1.518(3) . ?
O2 C1 1.248(3) 5_657 ?
O2 Ho1 2.6732(18) 5_657 ?
OW1 H50 0.918(18) . ?
OW1 H51 0.909(19) . ?
O4 C7 1.2496(16) . ?
O3 C6 1.2533(18) . ?
F1 C3 1.334(2) . ?
F2 C4 1.333(2) . ?
C6 O3 1.2533(18) 6 ?
C6 C5 1.513(3) . ?
C4 C3 1.386(2) 1_455 ?
C4 C5 1.394(2) . ?
C7 O4 1.2496(16) 2_657 ?
C7 C8 1.515(3) . ?
C3 C2 1.376(2) . ?
C3 C4 1.386(2) 1_655 ?
C5 C4 1.394(2) 6 ?
C2 C3 1.376(2) 6 ?
C9 F3 1.342(2) . ?
C9 C8 1.375(2) . ?
C9 C9 1.378(3) 6_565 ?
C8 C9 1.375(2) 2_657 ?
