#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:34:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059744.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_7059744
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 La O9'
_chemical_formula_weight         547.08
_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                 106.398(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8148(5)
_cell_length_b                   11.3729(5)
_cell_length_c                   11.8979(8)
_cell_measurement_reflns_used    10273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.524
_cell_measurement_theta_min      5.056
_cell_volume                     1533.67(14)
_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, 2015)'
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0281
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10261
_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         28.762
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5376
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             1044
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+0.0802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2000
_reflns_number_total             2085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02604b2.cif
_cod_data_source_block           Compound_1
_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               7059744
_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
La1 La 0.62809(2) 0.0000 0.16525(2) 0.01367(7) Uani 1 2 d S T P . .
C5 C 0.9984(3) 0.0000 0.1467(3) 0.0240(6) Uani 1 2 d S T P . .
O2 O 0.6067(2) 0.0000 -0.0488(2) 0.0279(5) Uani 1 2 d S T P . .
C7 C 0.5000 -0.2446(3) 0.0000 0.0280(7) Uani 1 2 d S T P . .
F2 F 0.01013(17) 0.20848(18) 0.1431(2) 0.0549(6) Uani 1 1 d . . . . .
F1 F 0.22797(18) 0.20564(18) 0.1317(2) 0.0539(6) Uani 1 1 d . . . . .
O1 O 0.4375(2) 0.0000 0.2393(3) 0.0465(9) Uani 1 2 d S T P . .
F3 F 0.35561(17) -0.38184(15) 0.10063(18) 0.0411(4) Uani 1 1 d . . . . .
O4 O 0.5630(2) -0.19704(16) 0.08969(19) 0.0402(5) Uani 1 1 d . . . . .
O3 O 0.82384(17) -0.09628(19) 0.1610(2) 0.0410(5) Uani 1 1 d . . . . .
OW1 O 0.6818(2) 0.1365(2) 0.3432(2) 0.0440(5) Uani 1 1 d D . . . .
C4 C 0.0595(2) 0.1036(2) 0.1421(2) 0.0279(5) Uani 1 1 d . . . . .
C2 C 0.2352(3) 0.0000 0.1367(3) 0.0237(6) Uani 1 2 d S T P . .
C1 C 0.3642(3) 0.0000 0.1420(3) 0.0246(7) Uani 1 2 d S T P . .
C3 C 0.1746(2) 0.1032(2) 0.1361(2) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.5000 -0.3773(3) 0.0000 0.0249(6) Uani 1 2 d S T P . .
C6 C 0.8735(3) 0.0000 0.1580(3) 0.0254(7) Uani 1 2 d S T P . .
C9 C 0.4278(2) -0.4393(2) 0.0510(2) 0.0250(4) Uani 1 1 d . . . . .
OW2 O 0.6187(4) 0.0000 0.5264(4) 0.0756(14) Uani 1 2 d S T P . .
HW1 H 0.674(5) 0.220(2) 0.328(5) 0.082(17) Uiso 1 1 d D . . . .
HW2 H 0.666(7) 0.130(7) 0.418(4) 0.15(3) 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'
La La -0.2871 2.4523 '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 La1 O4 131.71(10) . 6 ?
O4 La1 O2 72.21(5) . . ?
O4 La1 O2 72.21(5) 6 . ?
O4 La1 OW1 146.74(8) . . ?
O4 La1 OW1 74.20(8) 6 . ?
O2 La1 OW1 141.03(7) . . ?
O4 La1 OW1 74.20(8) . 6 ?
O4 La1 OW1 146.74(8) 6 6 ?
O2 La1 OW1 141.03(6) . 6 ?
OW1 La1 OW1 74.80(12) . 6 ?
O4 La1 O3 124.86(8) . 6 ?
O4 La1 O3 78.15(8) 6 6 ?
O2 La1 O3 79.15(8) . 6 ?
OW1 La1 O3 75.14(8) . 6 ?
OW1 La1 O3 105.11(8) 6 6 ?
O4 La1 O3 78.15(8) . . ?
O4 La1 O3 124.86(8) 6 . ?
O2 La1 O3 79.15(8) . . ?
OW1 La1 O3 105.11(8) . . ?
OW1 La1 O3 75.14(8) 6 . ?
O3 La1 O3 50.39(10) 6 . ?
O4 La1 O1 85.05(7) . . ?
O4 La1 O1 85.05(7) 6 . ?
O2 La1 O1 119.48(8) . . ?
OW1 La1 O1 76.07(8) . . ?
OW1 La1 O1 76.07(8) 6 . ?
O3 La1 O1 149.67(6) 6 . ?
O3 La1 O1 149.67(6) . . ?
O4 La1 O2 69.26(6) . 5_655 ?
O4 La1 O2 69.25(6) 6 5_655 ?
O2 La1 O2 71.67(8) . 5_655 ?
OW1 La1 O2 113.53(6) . 5_655 ?
OW1 La1 O2 113.53(6) 6 5_655 ?
O3 La1 O2 141.34(7) 6 5_655 ?
O3 La1 O2 141.34(7) . 5_655 ?
O1 La1 O2 47.81(8) . 5_655 ?
O4 La1 C6 101.52(7) . . ?
O4 La1 C6 101.52(7) 6 . ?
O2 La1 C6 77.57(9) . . ?
OW1 La1 C6 90.47(8) . . ?
OW1 La1 C6 90.47(8) 6 . ?
O3 La1 C6 25.20(5) 6 . ?
O3 La1 C6 25.20(5) . . ?
O1 La1 C6 162.95(10) . . ?
O2 La1 C6 149.24(8) 5_655 . ?
O4 La1 C1 76.14(6) . . ?
O4 La1 C1 76.14(6) 6 . ?
O2 La1 C1 95.81(9) . . ?
OW1 La1 C1 94.78(8) . . ?
OW1 La1 C1 94.78(8) 6 . ?
O3 La1 C1 154.10(5) 6 . ?
O3 La1 C1 154.10(5) . . ?
O1 La1 C1 23.67(9) . . ?
O2 La1 C1 24.15(8) 5_655 . ?
C6 La1 C1 173.38(9) . . ?
O4 La1 La1 65.92(5) . 5_655 ?
O4 La1 La1 65.92(5) 6 5_655 ?
O2 La1 La1 37.75(5) . 5_655 ?
OW1 La1 La1 135.61(6) . 5_655 ?
OW1 La1 La1 135.61(6) 6 5_655 ?
O3 La1 La1 113.14(6) 6 5_655 ?
O3 La1 La1 113.14(6) . 5_655 ?
O1 La1 La1 81.73(6) . 5_655 ?
O2 La1 La1 33.92(5) 5_655 5_655 ?
C6 La1 La1 115.32(7) . 5_655 ?
C1 La1 La1 58.07(7) . 5_655 ?
C4 C5 C4 115.7(3) 1_655 6_655 ?
C4 C5 C6 122.13(14) 1_655 . ?
C4 C5 C6 122.13(14) 6_655 . ?
C1 O2 La1 159.1(2) 5_655 . ?
C1 O2 La1 92.5(2) 5_655 5_655 ?
La1 O2 La1 108.33(8) . 5_655 ?
O4 C7 O4 128.3(3) 2_655 . ?
O4 C7 C8 115.87(16) 2_655 . ?
O4 C7 C8 115.86(16) . . ?
C1 O1 La1 97.2(2) . . ?
C7 O4 La1 139.73(19) . . ?
C6 O3 La1 93.43(16) . . ?
F2 C4 C3 116.3(2) . . ?
F2 C4 C5 121.7(2) . 1_455 ?
C3 C4 C5 122.0(2) . 1_455 ?
C3 C2 C3 117.4(3) . 6 ?
C3 C2 C1 121.31(14) . . ?
C3 C2 C1 121.31(14) 6 . ?
O1 C1 O2 122.4(3) . 5_655 ?
O1 C1 C2 118.2(3) . . ?
O2 C1 C2 119.4(3) 5_655 . ?
O1 C1 La1 59.09(17) . . ?
O2 C1 La1 63.31(17) 5_655 . ?
C2 C1 La1 177.3(2) . . ?
F1 C3 C2 119.6(2) . . ?
F1 C3 C4 118.9(2) . . ?
C2 C3 C4 121.4(2) . . ?
C9 C8 C9 118.2(3) . 2_655 ?
C9 C8 C7 120.91(14) . . ?
C9 C8 C7 120.91(14) 2_655 . ?
O3 C6 O3 122.7(3) . 6 ?
O3 C6 C5 118.63(15) . . ?
O3 C6 C5 118.63(15) 6 . ?
O3 C6 La1 61.37(15) . . ?
O3 C6 La1 61.37(15) 6 . ?
C5 C6 La1 176.7(2) . . ?
F3 C9 C8 119.8(2) . . ?
F3 C9 C9 119.26(13) . 6_545 ?
C8 C9 C9 120.91(14) . 6_545 ?
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
La1 O4 2.4558(19) . ?
La1 O4 2.4558(19) 6 ?
La1 O2 2.488(2) . ?
La1 OW1 2.557(2) . ?
La1 OW1 2.557(2) 6 ?
La1 O3 2.5723(18) 6 ?
La1 O3 2.5723(18) . ?
La1 O1 2.639(3) . ?
La1 O2 2.729(3) 5_655 ?
La1 C6 2.925(3) . ?
La1 C1 3.051(3) . ?
La1 La1 4.2313(4) 5_655 ?
C5 C4 1.391(3) 1_655 ?
C5 C4 1.391(3) 6_655 ?
C5 C6 1.519(4) . ?
O2 C1 1.249(4) 5_655 ?
O2 La1 2.729(3) 5_655 ?
C7 O4 1.240(2) 2_655 ?
C7 O4 1.240(2) . ?
C7 C8 1.509(4) . ?
F2 C4 1.330(3) . ?
F1 C3 1.333(3) . ?
O1 C1 1.235(5) . ?
F3 C9 1.337(3) . ?
O3 C6 1.248(3) . ?
C4 C3 1.381(3) . ?
C4 C5 1.391(3) 1_455 ?
C2 C3 1.375(3) . ?
C2 C3 1.375(3) 6 ?
C2 C1 1.508(4) . ?
C1 O2 1.249(4) 5_655 ?
C8 C9 1.373(3) . ?
C8 C9 1.373(3) 2_655 ?
C6 O3 1.248(3) 6 ?
C9 C9 1.381(4) 6_545 ?
