#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:34:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059746.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_7059746
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 Nd O9'
_chemical_formula_weight         552.41
_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                 107.150(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7314(4)
_cell_length_b                   11.3436(4)
_cell_length_c                   11.9360(6)
_cell_measurement_reflns_used    11211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.886
_cell_measurement_theta_min      5.065
_cell_volume                     1517.77(12)
_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 1.000
_diffrn_measured_fraction_theta_max 0.944
_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  0.0178
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11205
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         2.139
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            'Light Purple'
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²+0.9782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2256
_reflns_number_total             2293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02604b2.cif
_cod_data_source_block           Compound_4
_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               7059746
_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
Nd1 Nd 0.62778(2) 0.0000 0.66263(2) 0.01273(4) Uani 1 2 d S T P . .
O1 O 0.44266(17) 0.0000 0.73783(17) 0.0449(6) Uani 1 2 d S T P . .
O2 O 0.60645(15) 0.0000 0.45387(15) 0.0245(3) Uani 1 2 d S T P . .
F3 F 0.35618(12) -0.38132(10) 0.60137(12) 0.0388(3) Uani 1 1 d . . . . .
F1 F 0.22880(12) -0.20671(12) 0.63147(16) 0.0520(4) Uani 1 1 d . . . . .
F2 F 0.00890(12) -0.20980(12) 0.64266(16) 0.0518(4) Uani 1 1 d . . . . .
OW1 O 0.68294(15) 0.13337(15) 0.83781(13) 0.0388(3) Uani 1 1 d D . . . .
O3 O 0.56363(13) -0.19518(11) 0.59108(12) 0.0342(3) Uani 1 1 d . . . . .
O4 O 0.82092(12) -0.09665(13) 0.66120(15) 0.0383(4) Uani 1 1 d . . . . .
C5 C 0.9971(2) 0.0000 0.6467(2) 0.0224(4) Uani 1 2 d S T P . .
C7 C 0.5000 -0.2429(2) 0.5000 0.0245(5) Uani 1 2 d S T P . .
C1 C 0.3665(2) 0.0000 0.6406(2) 0.0227(5) Uani 1 2 d S T P . .
C8 C 0.5000 -0.37624(19) 0.5000 0.0224(4) Uani 1 2 d S T P . .
C4 C 0.05845(15) -0.10413(17) 0.64173(17) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.2363(2) 0.0000 0.6358(2) 0.0225(4) Uani 1 2 d S T P . .
C3 C 0.17502(15) -0.10369(17) 0.63630(17) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.42815(16) -0.43926(14) 0.55120(15) 0.0244(3) Uani 1 1 d . . . . .
C6 C 0.8716(2) 0.0000 0.6580(2) 0.0236(5) Uani 1 2 d S T P . .
OW2 O 0.6188(3) 0.0000 1.0221(3) 0.0807(10) Uani 1 2 d S T P . .
HW1 H 0.672(3) 0.2162(17) 0.831(3) 0.097(13) Uiso 1 1 d D . . . .
HW2 H 0.654(5) 0.120(5) 0.904(3) 0.16(2) 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O3 133.23(6) . 6 ?
O3 Nd1 O2 73.14(3) . . ?
O3 Nd1 O2 73.14(3) 6 . ?
O3 Nd1 OW1 73.63(5) . 6 ?
O3 Nd1 OW1 145.71(5) 6 6 ?
O2 Nd1 OW1 141.15(4) . 6 ?
O3 Nd1 OW1 145.71(5) . . ?
O3 Nd1 OW1 73.63(5) 6 . ?
O2 Nd1 OW1 141.15(4) . . ?
OW1 Nd1 OW1 74.26(8) 6 . ?
O3 Nd1 O4 125.72(5) . 6 ?
O3 Nd1 O4 77.62(5) 6 6 ?
O2 Nd1 O4 79.29(5) . 6 ?
OW1 Nd1 O4 104.87(6) 6 6 ?
OW1 Nd1 O4 74.44(5) . 6 ?
O3 Nd1 O4 77.62(5) . . ?
O3 Nd1 O4 125.72(5) 6 . ?
O2 Nd1 O4 79.29(5) . . ?
OW1 Nd1 O4 74.44(5) 6 . ?
OW1 Nd1 O4 104.87(6) . . ?
O4 Nd1 O4 51.54(7) 6 . ?
O3 Nd1 O1 85.21(4) . . ?
O3 Nd1 O1 85.21(4) 6 . ?
O2 Nd1 O1 120.90(6) . . ?
OW1 Nd1 O1 75.33(5) 6 . ?
OW1 Nd1 O1 75.33(5) . . ?
O4 Nd1 O1 148.38(4) 6 . ?
O4 Nd1 O1 148.38(4) . . ?
O3 Nd1 O2 69.66(4) . 5_656 ?
O3 Nd1 O2 69.66(4) 6 5_656 ?
O2 Nd1 O2 71.89(6) . 5_656 ?
OW1 Nd1 O2 113.86(5) 6 5_656 ?
OW1 Nd1 O2 113.86(5) . 5_656 ?
O4 Nd1 O2 141.23(5) 6 5_656 ?
O4 Nd1 O2 141.23(5) . 5_656 ?
O1 Nd1 O2 49.01(6) . 5_656 ?
O3 Nd1 C6 101.61(4) . . ?
O3 Nd1 C6 101.61(4) 6 . ?
O2 Nd1 C6 77.44(6) . . ?
OW1 Nd1 C6 90.15(6) 6 . ?
OW1 Nd1 C6 90.15(6) . . ?
O4 Nd1 C6 25.78(3) 6 . ?
O4 Nd1 C6 25.78(3) . . ?
O1 Nd1 C6 161.66(7) . . ?
O2 Nd1 C6 149.33(6) 5_656 . ?
O3 Nd1 C1 76.39(4) . . ?
O3 Nd1 C1 76.39(4) 6 . ?
O2 Nd1 C1 96.69(6) . . ?
OW1 Nd1 C1 94.53(5) 6 . ?
OW1 Nd1 C1 94.53(5) . . ?
O4 Nd1 C1 153.74(4) 6 . ?
O4 Nd1 C1 153.74(4) . . ?
O1 Nd1 C1 24.21(6) . . ?
O2 Nd1 C1 24.80(6) 5_656 . ?
C6 Nd1 C1 174.13(6) . . ?
C1 O1 Nd1 97.04(14) . . ?
C1 O2 Nd1 160.39(16) 5_656 . ?
C1 O2 Nd1 91.50(14) 5_656 5_656 ?
Nd1 O2 Nd1 108.11(6) . 5_656 ?
Nd1 OW1 HW1 122(2) . . ?
Nd1 OW1 HW2 121(3) . . ?
HW1 OW1 HW2 99(4) . . ?
C7 O3 Nd1 138.70(13) . . ?
C6 O4 Nd1 93.19(12) . . ?
C4 C5 C4 116.0(2) 6_655 1_655 ?
C4 C5 C6 122.02(10) 6_655 . ?
C4 C5 C6 122.02(10) 1_655 . ?
O3 C7 O3 128.6(2) . 2_656 ?
O3 C7 C8 115.72(11) . . ?
O3 C7 C8 115.72(11) 2_656 . ?
O1 C1 O2 122.5(2) . 5_656 ?
O1 C1 C2 118.5(2) . . ?
O2 C1 C2 119.1(2) 5_656 . ?
O1 C1 Nd1 58.76(13) . . ?
O2 C1 Nd1 63.70(12) 5_656 . ?
C2 C1 Nd1 177.23(16) . . ?
C9 C8 C9 117.5(2) 2_656 . ?
C9 C8 C7 121.25(10) 2_656 . ?
C9 C8 C7 121.25(10) . . ?
F2 C4 C3 116.20(16) . . ?
F2 C4 C5 122.00(15) . 1_455 ?
C3 C4 C5 121.80(17) . 1_455 ?
C3 C2 C3 117.0(2) 6 . ?
C3 C2 C1 121.46(10) 6 . ?
C3 C2 C1 121.46(10) . . ?
F1 C3 C2 119.47(15) . . ?
F1 C3 C4 118.86(16) . . ?
C2 C3 C4 121.67(17) . . ?
F3 C9 C8 119.43(15) . . ?
F3 C9 C9 119.32(9) . 6_545 ?
C8 C9 C9 121.25(10) . 6_545 ?
O4 C6 O4 122.0(2) . 6 ?
O4 C6 C5 118.99(11) . . ?
O4 C6 C5 118.99(11) 6 . ?
O4 C6 Nd1 61.03(11) . . ?
O4 C6 Nd1 61.03(11) 6 . ?
C5 C6 Nd1 176.19(17) . . ?
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
Nd1 O3 2.4122(12) . ?
Nd1 O3 2.4122(12) 6 ?
Nd1 O2 2.4298(17) . ?
Nd1 OW1 2.5063(14) 6 ?
Nd1 OW1 2.5063(14) . ?
Nd1 O4 2.5216(13) 6 ?
Nd1 O4 2.5217(13) . ?
Nd1 O1 2.5830(19) . ?
Nd1 O2 2.6889(17) 5_656 ?
Nd1 C6 2.878(2) . ?
Nd1 C1 2.998(2) . ?
O1 C1 1.239(3) . ?
O2 C1 1.258(3) 5_656 ?
O2 Nd1 2.6889(17) 5_656 ?
F3 C9 1.342(2) . ?
F1 C3 1.337(2) . ?
F2 C4 1.334(2) . ?
OW1 HW1 0.948(19) . ?
OW1 HW2 0.955(19) . ?
O3 C7 1.2463(16) . ?
O4 C6 1.2534(18) . ?
C5 C4 1.393(2) 6_655 ?
C5 C4 1.393(2) 1_655 ?
C5 C6 1.517(3) . ?
C7 O3 1.2463(16) 2_656 ?
C7 C8 1.513(3) . ?
C1 O2 1.258(3) 5_656 ?
C1 C2 1.512(3) . ?
C8 C9 1.378(2) 2_656 ?
C8 C9 1.378(2) . ?
C4 C3 1.388(2) . ?
C4 C5 1.393(2) 1_455 ?
C2 C3 1.379(2) 6 ?
C2 C3 1.379(2) . ?
C9 C9 1.378(3) 6_545 ?
C6 O4 1.2534(18) 6 ?
