#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:34:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059756.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_7059756
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 Gd O9'
_chemical_formula_weight         565.42
_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                 107.745(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6277(8)
_cell_length_b                   11.2649(5)
_cell_length_c                   11.9648(5)
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.091
_cell_measurement_theta_min      5.085
_cell_volume                     1492.64(15)
_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 0.998
_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  0.0242
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7414
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         2.138
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.567
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             1072
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1820
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+0.5447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1757
_reflns_number_total             1820
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02604b2.cif
_cod_data_source_block           Compound_7
_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               7059756
_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
Gd1 Gd 0.37237(2) 0.0000 0.83958(2) 0.01394(6) Uani 1 2 d S T P . .
OW1 O 0.31654(17) -0.12990(18) 0.66743(17) 0.0352(4) Uani 1 1 d D . . . .
O1 O 0.5532(2) 0.0000 0.7659(2) 0.0404(7) Uani 1 2 d S T P . .
O2 O 0.39277(19) 0.0000 1.0429(2) 0.0246(5) Uani 1 2 d S T P . .
F3 F 0.64350(15) 0.38067(13) 0.89815(14) 0.0400(4) Uani 1 1 d . . . . .
F2 F 0.99185(14) 0.21096(14) 0.85691(19) 0.0524(5) Uani 1 1 d . . . . .
O4 O 0.43648(16) 0.19321(14) 0.90770(15) 0.0309(4) Uani 1 1 d . . . . .
F1 F 0.77070(15) 0.20780(14) 0.86901(18) 0.0524(5) Uani 1 1 d . . . . .
O3 O 0.18149(15) 0.09711(16) 0.83838(18) 0.0365(4) Uani 1 1 d . . . . .
C1 C 0.6320(3) 0.0000 0.8625(3) 0.0231(7) Uani 1 2 d S T P . .
C9 C 0.5712(2) 0.4390(2) 0.9484(2) 0.0240(5) Uani 1 1 d . . . . .
C8 C 0.5000 0.3752(3) 1.0000 0.0226(7) Uani 1 2 d S T P . .
C5 C 1.0037(3) 0.0000 0.8530(3) 0.0237(7) Uani 1 2 d S T P . .
C2 C 0.7636(3) 0.0000 0.8652(3) 0.0232(7) Uani 1 2 d S T P . .
C7 C 0.5000 0.2409(3) 1.0000 0.0243(7) Uani 1 2 d S T P . .
C3 C 0.8249(2) 0.1043(2) 0.8642(2) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.9417(2) 0.1046(2) 0.8581(2) 0.0280(5) Uani 1 1 d . . . . .
C6 C 0.1303(3) 0.0000 0.8420(3) 0.0247(7) Uani 1 2 d S T P . .
OW2 O 0.3818(4) 0.0000 0.4818(4) 0.0898(14) Uani 1 2 d S T P . .
H50 H 0.320(3) -0.2112(17) 0.675(4) 0.086(14) Uiso 1 1 d D . . . .
H51 H 0.352(4) -0.111(5) 0.609(3) 0.15(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'
Gd Gd -0.1653 3.9035 '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 Gd1 O4 134.10(8) . 6 ?
O4 Gd1 O2 73.97(4) . . ?
O4 Gd1 O2 73.97(4) 6 . ?
O4 Gd1 OW1 144.65(7) . . ?
O4 Gd1 OW1 73.41(6) 6 . ?
O2 Gd1 OW1 141.38(5) . . ?
O4 Gd1 OW1 73.41(6) . 6 ?
O4 Gd1 OW1 144.65(7) 6 6 ?
O2 Gd1 OW1 141.38(5) . 6 ?
OW1 Gd1 OW1 73.44(10) . 6 ?
O4 Gd1 O3 126.73(6) . 6 ?
O4 Gd1 O3 77.44(6) 6 6 ?
O2 Gd1 O3 79.33(7) . 6 ?
OW1 Gd1 O3 73.92(7) . 6 ?
OW1 Gd1 O3 104.62(7) 6 6 ?
O4 Gd1 O3 77.44(6) . . ?
O4 Gd1 O3 126.74(6) 6 . ?
O2 Gd1 O3 79.33(7) . . ?
OW1 Gd1 O3 104.62(7) . . ?
OW1 Gd1 O3 73.92(6) 6 . ?
O3 Gd1 O3 52.57(8) 6 . ?
O4 Gd1 O1 84.92(5) . . ?
O4 Gd1 O1 84.91(5) 6 . ?
O2 Gd1 O1 121.77(8) . . ?
OW1 Gd1 O1 74.97(6) . . ?
OW1 Gd1 O1 74.97(6) 6 . ?
O3 Gd1 O1 147.49(5) 6 . ?
O3 Gd1 O1 147.50(5) . . ?
O4 Gd1 O2 69.70(4) . 5_657 ?
O4 Gd1 O2 69.70(4) 6 5_657 ?
O2 Gd1 O2 72.09(8) . 5_657 ?
OW1 Gd1 O2 114.24(6) . 5_657 ?
OW1 Gd1 O2 114.24(6) 6 5_657 ?
O3 Gd1 O2 141.06(6) 6 5_657 ?
O3 Gd1 O2 141.06(6) . 5_657 ?
O1 Gd1 O2 49.68(7) . 5_657 ?
O4 Gd1 C6 101.95(5) . . ?
O4 Gd1 C6 101.95(5) 6 . ?
O2 Gd1 C6 77.16(8) . . ?
OW1 Gd1 C6 89.95(7) . . ?
OW1 Gd1 C6 89.95(7) 6 . ?
O3 Gd1 C6 26.30(4) 6 . ?
O3 Gd1 C6 26.30(4) . . ?
O1 Gd1 C6 161.06(9) . . ?
O2 Gd1 C6 149.25(8) 5_657 . ?
O4 Gd1 C1 76.20(5) . . ?
O4 Gd1 C1 76.20(5) 6 . ?
O2 Gd1 C1 97.20(9) . . ?
OW1 Gd1 C1 94.57(7) . . ?
OW1 Gd1 C1 94.57(7) 6 . ?
O3 Gd1 C1 153.33(4) 6 . ?
O3 Gd1 C1 153.33(4) . . ?
O1 Gd1 C1 24.57(9) . . ?
O2 Gd1 C1 25.11(8) 5_657 . ?
C6 Gd1 C1 174.36(9) . . ?
O4 Gd1 Gd1 67.20(4) . 5_657 ?
O4 Gd1 Gd1 67.20(4) 6 5_657 ?
O2 Gd1 Gd1 38.46(5) . 5_657 ?
OW1 Gd1 Gd1 136.31(5) . 5_657 ?
OW1 Gd1 Gd1 136.31(5) 6 5_657 ?
O3 Gd1 Gd1 113.62(5) 6 5_657 ?
O3 Gd1 Gd1 113.62(5) . 5_657 ?
O1 Gd1 Gd1 83.31(6) . 5_657 ?
O2 Gd1 Gd1 33.62(5) 5_657 5_657 ?
C6 Gd1 Gd1 115.63(7) . 5_657 ?
C1 Gd1 Gd1 58.74(7) . 5_657 ?
Gd1 OW1 H50 121(3) . . ?
Gd1 OW1 H51 116(3) . . ?
H50 OW1 H51 106(4) . . ?
C1 O1 Gd1 97.7(2) . . ?
C1 O2 Gd1 161.9(2) 5_657 . ?
C1 O2 Gd1 90.22(19) 5_657 5_657 ?
Gd1 O2 Gd1 107.91(8) . 5_657 ?
C7 O4 Gd1 137.83(17) . . ?
C6 O3 Gd1 92.80(16) . . ?
O1 C1 O2 122.4(3) . 5_657 ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 119.2(3) 5_657 . ?
O1 C1 Gd1 57.78(16) . . ?
O2 C1 Gd1 64.67(16) 5_657 . ?
C2 C1 Gd1 176.1(2) . . ?
F3 C9 C8 119.3(2) . . ?
F3 C9 C9 119.26(12) . 6_565 ?
C8 C9 C9 121.47(14) . 6_565 ?
C9 C8 C9 117.1(3) . 2_657 ?
C9 C8 C7 121.47(14) . . ?
C9 C8 C7 121.47(14) 2_657 . ?
C4 C5 C4 115.7(3) 6 . ?
C4 C5 C6 122.15(14) 6 1_655 ?
C4 C5 C6 122.15(14) . 1_655 ?
C3 C2 C3 117.3(3) 6 . ?
C3 C2 C1 121.34(14) 6 . ?
C3 C2 C1 121.34(14) . . ?
O4 C7 O4 129.0(3) . 2_657 ?
O4 C7 C8 115.51(15) . . ?
O4 C7 C8 115.51(15) 2_657 . ?
F1 C3 C2 119.6(2) . . ?
F1 C3 C4 118.9(2) . . ?
C2 C3 C4 121.5(2) . . ?
F2 C4 C3 116.3(2) . . ?
F2 C4 C5 121.8(2) . . ?
C3 C4 C5 122.0(2) . . ?
O3 C6 O3 121.7(3) . 6 ?
O3 C6 C5 119.15(15) . 1_455 ?
O3 C6 C5 119.15(15) 6 1_455 ?
O3 C6 Gd1 60.90(14) . . ?
O3 C6 Gd1 60.90(14) 6 . ?
C5 C6 Gd1 175.8(2) 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
Gd1 O4 2.3637(16) . ?
Gd1 O4 2.3637(16) 6 ?
Gd1 O2 2.371(2) . ?
Gd1 OW1 2.4476(18) . ?
Gd1 OW1 2.4476(18) 6 ?
Gd1 O3 2.4705(16) 6 ?
Gd1 O3 2.4705(16) . ?
Gd1 O1 2.515(2) . ?
Gd1 O2 2.663(2) 5_657 ?
Gd1 C6 2.824(3) . ?
Gd1 C1 2.947(3) . ?
Gd1 Gd1 4.0744(4) 5_657 ?
OW1 H50 0.920(19) . ?
OW1 H51 0.939(19) . ?
O1 C1 1.236(4) . ?
O2 C1 1.251(4) 5_657 ?
O2 Gd1 2.663(2) 5_657 ?
F3 C9 1.344(3) . ?
F2 C4 1.334(3) . ?
O4 C7 1.248(2) . ?
F1 C3 1.335(3) . ?
O3 C6 1.253(2) . ?
C1 O2 1.251(4) 5_657 ?
C1 C2 1.521(4) . ?
C9 C8 1.377(3) . ?
C9 C9 1.374(4) 6_565 ?
C8 C9 1.377(3) 2_657 ?
C8 C7 1.513(4) . ?
C5 C4 1.392(3) 6 ?
C5 C4 1.392(3) . ?
C5 C6 1.518(4) 1_655 ?
C2 C3 1.376(3) 6 ?
C2 C3 1.376(3) . ?
C7 O4 1.248(2) 2_657 ?
C3 C4 1.383(3) . ?
C6 O3 1.253(2) 6 ?
C6 C5 1.518(4) 1_455 ?
