#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:37 +0300 (Sat, 06 May 2017) $
#$Revision: 196450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042417.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_7042417
loop_
_publ_author_name
'Han, Yongqiang'
'Yan, Pengfei'
'Sun, Jingwen'
'An, Guanghui'
'Yao, Xu'
'Li, Yuxin'
'Li, Guangming'
_publ_section_title
;
 Luminescence and white-light emitting luminescent sensor of
 tetrafluoroterephthalate-lanthanide metal-organic frameworks.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4642
_journal_page_last               4653
_journal_paper_doi               10.1039/c7dt00215g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C12 H4 F6 O8 Tb'
_chemical_formula_sum            'C12 H4 F6 O8 Tb'
_chemical_formula_weight         549.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2017-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.600(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.833(5)
_cell_length_b                   11.226(5)
_cell_length_c                   11.579(5)
_cell_measurement_reflns_used    1730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4639
_cell_measurement_theta_min      3.5716
_cell_volume                     1480.1(11)
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)(compiled Jan 23 2012,18:06:46)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2704
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.578
_exptl_absorpt_coefficient_mu    4.894
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_description       'not measured'
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0244
_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)+(0.0117P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1294
_reflns_number_total             1390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           9-tb_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042417
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.490
_shelx_estimated_absorpt_t_min   0.412
_olex2_refinement_description
;
1. Restrained distances
 H5A-O5
 0.85 with sigma of 0.02
 H5B-O5
 0.85 with sigma of 0.02
 H5B-H5A
 1.373 with sigma of 0.04
 H5B-Tb1
 2.7 with sigma of 0.04
 H5A-Tb1
 2.7 with sigma of 0.04
2. Rigid bond restraints
 Tb1, O5, H5A, H5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Tb1 \\sim O5 \\sim H5A \\sim H5B: within 3.8A with sigma of 0.04 and sigma for
terminal atoms of 0.08
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Tb1 Tb 0.34029(2) 0.500000 0.46829(3) 0.01328(11) Uani 1 2 d DS TU P
F1 F 0.3576(3) 0.7115(3) -0.1347(3) 0.0535(10) Uani 1 1 d . . .
F2 F 0.3691(3) 0.7080(3) 0.0986(3) 0.0520(9) Uani 1 1 d . . .
F3 F 0.3987(2) 0.1195(2) 0.2550(3) 0.0398(7) Uani 1 1 d . . .
O1 O 0.3379(3) 0.5970(3) -0.3432(3) 0.0355(9) Uani 1 1 d . . .
O2 O 0.2667(4) 0.500000 0.2159(5) 0.0382(13) Uani 1 2 d S T P
O3 O 0.4586(4) 0.500000 0.3513(4) 0.0229(10) Uani 1 2 d S T P
O4 O 0.4080(3) 0.3079(3) 0.4712(3) 0.0286(8) Uani 1 1 d . . .
O5 O 0.1683(3) 0.3716(3) 0.3513(4) 0.0346(8) Uani 1 1 d D U .
C1 C 0.3634(6) 0.500000 0.2315(7) 0.0227(14) Uani 1 2 d S T P
C2 C 0.3655(5) 0.500000 0.1026(6) 0.0210(14) Uani 1 2 d S T P
C3 C 0.3640(4) 0.6043(4) 0.0390(5) 0.0282(11) Uani 1 1 d . . .
C4 C 0.3579(4) 0.6043(4) -0.0843(5) 0.0263(11) Uani 1 1 d . . .
C5 C 0.3524(5) 0.500000 -0.1518(7) 0.0213(14) Uani 1 2 d S T P
C6 C 0.3406(5) 0.500000 -0.2883(7) 0.0235(15) Uani 1 2 d S T P
C7 C 0.500000 0.2594(5) 0.500000 0.0231(15) Uani 1 2 d S T P
C8 C 0.500000 0.1258(5) 0.500000 0.0204(14) Uani 1 2 d S T P
C9 C 0.4477(4) 0.0607(4) 0.3782(5) 0.0245(10) Uani 1 1 d . . .
H5A H 0.169(4) 0.353(5) 0.421(3) 0.085(15) Uiso 1 1 d D U .
H5B H 0.187(4) 0.314(3) 0.322(6) 0.080(15) Uiso 1 1 d D U .
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'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 '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
O1 Tb1 O1 52.62(16) 1_556 6_566
O1 Tb1 O2 147.17(10) 6_566 .
O1 Tb1 O2 147.17(10) 1_556 .
O1 Tb1 O3 141.06(11) 6_566 .
O1 Tb1 O3 141.06(11) 1_556 .
O1 Tb1 C1 153.34(8) 6_566 .
O1 Tb1 C1 153.34(8) 1_556 .
O1 Tb1 C6 26.32(8) 6_566 1_556
O1 Tb1 C6 26.32(8) 1_556 1_556
O2 Tb1 O3 50.19(14) . .
O2 Tb1 C1 24.81(16) . .
O2 Tb1 C6 160.42(16) . 1_556
O3 Tb1 O1 79.43(12) 5_666 1_556
O3 Tb1 O1 79.43(12) 5_666 6_566
O3 Tb1 O2 122.18(14) 5_666 .
O3 Tb1 O3 71.99(16) 5_666 .
O3 Tb1 O5 141.86(9) 5_666 6_565
O3 Tb1 O5 141.86(9) 5_666 .
O3 Tb1 C1 25.38(15) . .
O3 Tb1 C1 97.37(17) 5_666 .
O3 Tb1 C6 77.40(16) 5_666 1_556
O3 Tb1 C6 149.39(16) . 1_556
O4 Tb1 O1 77.67(11) . 6_566
O4 Tb1 O1 127.02(11) . 1_556
O4 Tb1 O1 77.67(11) 6_565 1_556
O4 Tb1 O1 127.02(11) 6_565 6_566
O4 Tb1 O2 84.86(9) 6_565 .
O4 Tb1 O2 84.86(9) . .
O4 Tb1 O3 74.04(8) 6_565 5_666
O4 Tb1 O3 74.04(8) . 5_666
O4 Tb1 O3 69.50(8) 6_565 .
O4 Tb1 O3 69.50(8) . .
O4 Tb1 O4 133.88(15) 6_565 .
O4 Tb1 O5 144.10(12) . 6_565
O4 Tb1 O5 73.69(11) . .
O4 Tb1 O5 144.10(12) 6_565 .
O4 Tb1 O5 73.69(11) 6_565 6_565
O4 Tb1 C1 76.04(9) 6_565 .
O4 Tb1 C1 76.04(9) . .
O4 Tb1 C6 102.25(9) . 1_556
O4 Tb1 C6 102.25(9) 6_565 1_556
O5 Tb1 O1 74.30(12) 6_565 1_556
O5 Tb1 O1 104.77(12) 6_565 6_566
O5 Tb1 O1 104.77(12) . 1_556
O5 Tb1 O1 74.30(12) . 6_566
O5 Tb1 O2 74.21(11) . .
O5 Tb1 O2 74.21(11) 6_565 .
O5 Tb1 O3 114.08(11) . .
O5 Tb1 O3 114.08(11) 6_565 .
O5 Tb1 O5 72.71(18) . 6_565
O5 Tb1 C1 94.07(13) 6_565 .
O5 Tb1 C1 94.07(13) . .
O5 Tb1 C6 90.14(13) 6_565 1_556
O5 Tb1 C6 90.14(13) . 1_556
C6 Tb1 C1 174.77(18) 1_556 .
C6 O1 Tb1 93.1(3) . 1_554
C1 O2 Tb1 98.1(4) . .
Tb1 O3 Tb1 108.01(15) 5_666 .
C1 O3 Tb1 90.1(4) . .
C1 O3 Tb1 161.9(4) . 5_666
C7 O4 Tb1 138.3(3) . .
Tb1 O5 H5A 98(3) . .
Tb1 O5 H5B 105(3) . .
H5A O5 H5B 112(4) . .
O2 C1 Tb1 57.1(3) . .
O2 C1 O3 121.7(6) . .
O2 C1 C2 118.6(6) . .
O3 C1 Tb1 64.6(3) . .
O3 C1 C2 119.7(5) . .
C2 C1 Tb1 175.7(4) . .
C3 C2 C1 121.7(3) . .
C3 C2 C1 121.7(3) 6_565 .
C3 C2 C3 116.5(5) 6_565 .
F2 C3 C2 119.1(4) . .
F2 C3 C4 119.2(4) . .
C2 C3 C4 121.8(4) . .
F1 C4 C3 115.7(4) . .
F1 C4 C5 122.0(4) . .
C3 C4 C5 122.3(4) . .
C4 C5 C4 115.4(5) 6_565 .
C4 C5 C6 122.3(3) . .
C4 C5 C6 122.3(3) 6_565 .
O1 C6 Tb1 60.6(3) . 1_554
O1 C6 Tb1 60.6(3) 6_565 1_554
O1 C6 O1 121.1(6) 6_565 .
O1 C6 C5 119.4(3) 6_565 .
O1 C6 C5 119.4(3) . .
C5 C6 Tb1 174.9(4) . 1_554
O4 C7 O4 128.1(6) . 2_656
O4 C7 C8 116.0(3) . .
O4 C7 C8 116.0(3) 2_656 .
C9 C8 C7 122.2(3) 2_656 .
C9 C8 C7 122.2(3) . .
C9 C8 C9 115.7(6) 2_656 .
F3 C9 C8 118.6(4) . .
F3 C9 C9 119.2(2) . 6
C9 C9 C8 122.2(3) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.457(3) 1_556
Tb1 O1 2.457(3) 6_566
Tb1 O2 2.490(5) .
Tb1 O3 2.651(4) .
Tb1 O3 2.346(4) 5_666
Tb1 O4 2.343(3) 6_565
Tb1 O4 2.344(3) .
Tb1 O5 2.432(3) .
Tb1 O5 2.432(3) 6_565
Tb1 C1 2.935(6) .
Tb1 C6 2.816(6) 1_556
F1 C4 1.336(5) .
F2 C3 1.335(5) .
F3 C9 1.354(5) .
O1 C6 1.251(4) .
O2 C1 1.244(7) .
O3 C1 1.258(7) .
O4 C7 1.243(4) .
O5 H5A 0.822(19) .
O5 H5B 0.835(19) .
C1 C2 1.509(8) .
C2 C3 1.377(5) 6_565
C2 C3 1.377(5) .
C3 C4 1.382(6) .
C4 C5 1.385(5) .
C5 C6 1.494(8) .
C7 C8 1.500(8) .
C8 C9 1.375(5) 2_656
C8 C9 1.375(5) .
C9 C9 1.362(9) 6
