#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:34:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059752.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_7059752
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 Dy F6 O9'
_chemical_formula_weight         570.67
_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                 108.1740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5862(12)
_cell_length_b                   11.2209(7)
_cell_length_c                   12.0224(8)
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.739
_cell_measurement_theta_min      5.089
_cell_volume                     1485.0(2)
_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  0.0180
_diffrn_reflns_av_unetI/netI     0.0161
_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       -16
_diffrn_reflns_number            7605
_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         28.372
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.156
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5758
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             1080
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1948
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0136
_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)+(0.0180P)²+1.5683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0337
_refine_ls_wR_factor_ref         0.0342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1869
_reflns_number_total             1948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02604b2.cif
_cod_data_source_block           Compound_9
_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               7059752
_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
Dy1 Dy 0.62802(2) 0.5000 0.15932(2) 0.01395(4) Uani 1 2 d S T P . .
C5 C 0.9960(2) 0.5000 0.1469(3) 0.0227(6) Uani 1 2 d S T P . .
O2 O 0.60867(18) 0.5000 -0.04034(18) 0.0247(4) Uani 1 2 d S T P . .
C2 C 0.2371(2) 0.5000 0.1341(3) 0.0223(6) Uani 1 2 d S T P . .
C7 C 0.5000 0.2604(2) 0.0000 0.0219(6) Uani 1 2 d S T P . .
OW1 O 0.68394(16) 0.62863(16) 0.32944(15) 0.0331(4) Uani 1 1 d D . . . .
O1 O 0.4492(2) 0.5000 0.2315(2) 0.0397(6) Uani 1 2 d S T P . .
F3 F 0.64224(14) 0.11979(12) -0.10275(13) 0.0395(3) Uani 1 1 d . . . . .
C6 C 0.8689(2) 0.5000 0.1580(3) 0.0236(6) Uani 1 2 d S T P . .
O3 O 0.81784(14) 0.40263(15) 0.16205(16) 0.0358(4) Uani 1 1 d . . . . .
O4 O 0.56316(14) 0.30845(13) 0.09254(13) 0.0286(3) Uani 1 1 d . . . . .
F2 F 0.00769(14) 0.28819(13) 0.14278(18) 0.0514(5) Uani 1 1 d . . . . .
C1 C 0.3686(2) 0.5000 0.1355(3) 0.0225(6) Uani 1 2 d S T P . .
C4 C 0.05802(19) 0.3949(2) 0.1418(2) 0.0271(5) Uani 1 1 d . . . . .
C9 C 0.57026(19) 0.06150(18) -0.05213(18) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.5000 0.1254(2) 0.0000 0.0209(5) Uani 1 2 d S T P . .
OW2 O 0.6185(4) 0.5000 0.5137(4) 0.0901(13) Uani 1 2 d S T P . .
F1 F 0.22957(14) 0.29139(13) 0.13066(18) 0.0520(5) Uani 1 1 d . . . . .
C3 C 0.17534(19) 0.3953(2) 0.1355(2) 0.0275(5) Uani 1 1 d . . . . .
H50 H 0.676(3) 0.7095(17) 0.324(3) 0.074(12) Uiso 1 1 d D . . . .
H51 H 0.655(4) 0.608(4) 0.388(3) 0.099(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'
Dy Dy -0.1892 4.4098 '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 Dy1 O4 133.99(7) 6_565 . ?
O4 Dy1 O2 74.32(4) 6_565 . ?
O4 Dy1 O2 74.32(4) . . ?
O4 Dy1 OW1 73.40(6) 6_565 . ?
O4 Dy1 OW1 144.29(6) . . ?
O2 Dy1 OW1 141.39(5) . . ?
O4 Dy1 OW1 144.29(6) 6_565 6_565 ?
O4 Dy1 OW1 73.40(6) . 6_565 ?
O2 Dy1 OW1 141.39(5) . 6_565 ?
OW1 Dy1 OW1 73.21(9) . 6_565 ?
O4 Dy1 O3 127.38(6) 6_565 . ?
O4 Dy1 O3 77.59(6) . . ?
O2 Dy1 O3 79.16(6) . . ?
OW1 Dy1 O3 104.62(6) . . ?
OW1 Dy1 O3 73.73(6) 6_565 . ?
O4 Dy1 O3 77.59(6) 6_565 6_565 ?
O4 Dy1 O3 127.38(6) . 6_565 ?
O2 Dy1 O3 79.16(6) . 6_565 ?
OW1 Dy1 O3 73.73(6) . 6_565 ?
OW1 Dy1 O3 104.62(6) 6_565 6_565 ?
O3 Dy1 O3 53.05(8) . 6_565 ?
O4 Dy1 O1 84.61(5) 6_565 . ?
O4 Dy1 O1 84.61(5) . . ?
O2 Dy1 O1 122.35(7) . . ?
OW1 Dy1 O1 74.77(6) . . ?
OW1 Dy1 O1 74.77(6) 6_565 . ?
O3 Dy1 O1 147.11(5) . . ?
O3 Dy1 O1 147.11(5) 6_565 . ?
O4 Dy1 O2 69.45(4) 6_565 5_665 ?
O4 Dy1 O2 69.45(4) . 5_665 ?
O2 Dy1 O2 72.33(7) . 5_665 ?
OW1 Dy1 O2 114.36(5) . 5_665 ?
OW1 Dy1 O2 114.36(5) 6_565 5_665 ?
O3 Dy1 O2 140.93(5) . 5_665 ?
O3 Dy1 O2 140.93(5) 6_565 5_665 ?
O1 Dy1 O2 50.01(7) . 5_665 ?
O4 Dy1 C6 102.28(5) 6_565 . ?
O4 Dy1 C6 102.28(5) . . ?
O2 Dy1 C6 76.73(8) . . ?
OW1 Dy1 C6 90.02(6) . . ?
OW1 Dy1 C6 90.02(6) 6_565 . ?
O3 Dy1 C6 26.54(4) . . ?
O3 Dy1 C6 26.55(4) 6_565 . ?
O1 Dy1 C6 160.93(8) . . ?
O2 Dy1 C6 149.06(7) 5_665 . ?
O4 Dy1 C1 75.88(4) 6_565 . ?
O4 Dy1 C1 75.88(4) . . ?
O2 Dy1 C1 97.63(8) . . ?
OW1 Dy1 C1 94.51(6) . . ?
OW1 Dy1 C1 94.51(6) 6_565 . ?
O3 Dy1 C1 153.12(4) . . ?
O3 Dy1 C1 153.12(4) 6_565 . ?
O1 Dy1 C1 24.72(8) . . ?
O2 Dy1 C1 25.30(7) 5_665 . ?
C6 Dy1 C1 174.36(8) . . ?
C4 C5 C4 115.8(2) 6_665 1_655 ?
C4 C5 C6 122.09(12) 6_665 . ?
C4 C5 C6 122.09(12) 1_655 . ?
C1 O2 Dy1 163.26(19) 5_665 . ?
C1 O2 Dy1 89.07(17) 5_665 5_665 ?
Dy1 O2 Dy1 107.67(7) . 5_665 ?
C3 C2 C3 116.9(3) 6_565 . ?
C3 C2 C1 121.52(13) 6_565 . ?
C3 C2 C1 121.52(13) . . ?
O4 C7 O4 128.8(3) . 2_655 ?
O4 C7 C8 115.62(13) . . ?
O4 C7 C8 115.62(13) 2_655 . ?
Dy1 OW1 H50 123(2) . . ?
Dy1 OW1 H51 116(3) . . ?
H50 OW1 H51 105(3) . . ?
C1 O1 Dy1 98.25(18) . . ?
O3 C6 O3 121.8(3) . 6_565 ?
O3 C6 C5 119.11(13) . . ?
O3 C6 C5 119.11(13) 6_565 . ?
O3 C6 Dy1 60.97(13) . . ?
O3 C6 Dy1 60.97(13) 6_565 . ?
C5 C6 Dy1 175.6(2) . . ?
C6 O3 Dy1 92.49(14) . . ?
C7 O4 Dy1 137.81(15) . . ?
O1 C1 O2 122.7(3) . 5_665 ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 119.1(3) 5_665 . ?
O1 C1 Dy1 57.03(15) . . ?
O2 C1 Dy1 65.63(15) 5_665 . ?
C2 C1 Dy1 175.3(2) . . ?
F2 C4 C3 116.26(19) . . ?
F2 C4 C5 121.84(18) . 1_455 ?
C3 C4 C5 121.9(2) . 1_455 ?
F3 C9 C8 119.43(18) . . ?
F3 C9 C9 119.09(11) . 6 ?
C8 C9 C9 121.47(13) . 6 ?
C9 C8 C9 117.1(3) 2_655 . ?
C9 C8 C7 121.47(13) 2_655 . ?
C9 C8 C7 121.47(13) . . ?
F1 C3 C2 119.39(18) . . ?
F1 C3 C4 118.91(19) . . ?
C2 C3 C4 121.7(2) . . ?
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
Dy1 O4 2.3351(14) 6_565 ?
Dy1 O4 2.3351(14) . ?
Dy1 O2 2.340(2) . ?
Dy1 OW1 2.4207(16) . ?
Dy1 OW1 2.4207(16) 6_565 ?
Dy1 O3 2.4467(15) . ?
Dy1 O3 2.4468(15) 6_565 ?
Dy1 O1 2.483(2) . ?
Dy1 O2 2.668(2) 5_665 ?
Dy1 C6 2.796(3) . ?
Dy1 C1 2.929(3) . ?
C5 C4 1.392(3) 6_665 ?
C5 C4 1.392(3) 1_655 ?
C5 C6 1.520(4) . ?
O2 C1 1.252(3) 5_665 ?
O2 Dy1 2.668(2) 5_665 ?
C2 C3 1.378(3) 6_565 ?
C2 C3 1.378(3) . ?
C2 C1 1.519(4) . ?
C7 O4 1.2476(18) . ?
C7 O4 1.2476(18) 2_655 ?
C7 C8 1.514(4) . ?
OW1 H50 0.912(18) . ?
OW1 H51 0.902(19) . ?
O1 C1 1.237(4) . ?
F3 C9 1.346(2) . ?
C6 O3 1.251(2) . ?
C6 O3 1.251(2) 6_565 ?
F2 C4 1.334(3) . ?
C1 O2 1.252(3) 5_665 ?
C4 C3 1.385(3) . ?
C4 C5 1.392(3) 1_455 ?
C9 C8 1.374(2) . ?
C9 C9 1.380(4) 6 ?
C8 C9 1.374(2) 2_655 ?
F1 C3 1.334(3) . ?
