#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:37 +0300 (Sat, 06 May 2017) $
#$Revision: 196450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042420.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_7042420
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 Gd O8)'
_chemical_formula_sum            'C12 H4 F6 Gd O8'
_chemical_formula_weight         547.40
_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                 124.941(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.886(5)
_cell_length_b                   11.220(5)
_cell_length_c                   11.590(5)
_cell_measurement_reflns_used    1702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6488
_cell_measurement_theta_min      3.6244
_cell_volume                     1480.2(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2885
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         3.632
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.442
_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    2.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.194
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0329
_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)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1305
_reflns_number_total             1384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           8-gd_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042420
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O3(H3A,H3B)
;
_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
Gd1 Gd 0.16028(3) 0.000000 0.03246(3) 0.01034(16) Uani 1 2 d S T P
O2 O -0.0417(4) 0.000000 -0.1497(5) 0.0200(12) Uani 1 2 d S T P
O3 O 0.3325(3) 0.1295(4) 0.1499(4) 0.0328(11) Uani 1 1 d . . .
H3A H 0.330619 0.197254 0.179281 0.039 Uiso 1 1 d R . .
H3B H 0.340899 0.131174 0.085761 0.039 Uiso 1 1 d R . .
O5 O 0.0920(3) -0.1934(3) 0.0291(4) 0.0270(10) Uani 1 1 d . . .
F1 F -0.1008(3) -0.3807(3) -0.2453(4) 0.0380(9) Uani 1 1 d . . .
O4 O 0.2345(5) 0.000000 0.2865(6) 0.0392(18) Uani 1 2 d S T P
C2 C 0.000000 -0.3754(7) 0.000000 0.0202(18) Uani 1 2 d S T P
O1 O 0.1627(4) -0.0970(4) -0.1572(4) 0.0357(12) Uani 1 1 d . . .
C3 C -0.0517(5) -0.4385(5) -0.1222(6) 0.0225(13) Uani 1 1 d . . .
C1 C 0.000000 -0.2404(7) 0.000000 0.0208(18) Uani 1 2 d S T P
C4 C 0.1371(7) 0.000000 0.2688(8) 0.0233(19) Uani 1 2 d S T P
C5 C 0.1586(7) 0.000000 -0.2122(8) 0.0197(18) Uani 1 2 d S T P
C7 C 0.1341(6) 0.000000 0.3969(8) 0.0226(19) Uani 1 2 d S T P
C6 C 0.1473(7) 0.000000 -0.3486(8) 0.0210(19) Uani 1 2 d S T P
F2 F 0.1311(5) 0.2076(4) 0.4017(4) 0.0514(12) Uani 1 1 d . . .
F3 F 0.1430(5) 0.2110(4) -0.3656(4) 0.0511(12) Uani 1 1 d . . .
C8 C 0.1357(5) 0.1044(6) 0.4601(6) 0.0249(14) Uani 1 1 d . . .
C9 C 0.1412(5) 0.1045(6) -0.4161(6) 0.0255(14) Uani 1 1 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'
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'
O O 0.0106 0.0060 '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
O2 Gd1 Gd1 33.39(11) 5 5
O2 Gd1 Gd1 38.60(12) . 5
O2 Gd1 O2 71.99(19) . 5
O2 Gd1 O3 141.63(11) . 6
O2 Gd1 O3 141.63(11) . .
O2 Gd1 O5 73.99(10) . .
O2 Gd1 O5 73.98(10) . 6
O2 Gd1 O4 122.13(18) . .
O2 Gd1 O1 79.54(16) . .
O2 Gd1 O1 79.54(16) . 6
O2 Gd1 C4 25.23(19) 5 .
O2 Gd1 C4 97.2(2) . .
O2 Gd1 C5 77.2(2) . .
O2 Gd1 C5 149.21(19) 5 .
O3 Gd1 Gd1 136.23(10) . 5
O3 Gd1 Gd1 136.23(10) 6 5
O3 Gd1 O2 114.16(13) 6 5
O3 Gd1 O2 114.16(13) . 5
O3 Gd1 O3 73.1(2) 6 .
O3 Gd1 O4 74.43(14) . .
O3 Gd1 O4 74.43(14) 6 .
O3 Gd1 O1 74.09(15) 6 .
O3 Gd1 O1 104.51(16) 6 6
O3 Gd1 O1 74.09(15) . 6
O3 Gd1 O1 104.51(16) . .
O3 Gd1 C4 94.33(16) . .
O3 Gd1 C4 94.33(16) 6 .
O3 Gd1 C5 90.13(16) 6 .
O3 Gd1 C5 90.13(16) . .
O5 Gd1 Gd1 67.05(9) 6 5
O5 Gd1 Gd1 67.05(9) . 5
O5 Gd1 O2 69.45(10) . 5
O5 Gd1 O2 69.45(10) 6 5
O5 Gd1 O3 144.39(14) 6 6
O5 Gd1 O3 144.39(14) . .
O5 Gd1 O3 73.60(14) 6 .
O5 Gd1 O3 73.60(14) . 6
O5 Gd1 O5 133.76(18) . 6
O5 Gd1 O4 84.84(11) 6 .
O5 Gd1 O4 84.84(11) . .
O5 Gd1 O1 77.90(15) . .
O5 Gd1 O1 126.92(15) . 6
O5 Gd1 O1 77.90(15) 6 6
O5 Gd1 O1 126.92(15) 6 .
O5 Gd1 C4 75.97(11) . .
O5 Gd1 C4 75.97(11) 6 .
O5 Gd1 C5 102.21(12) 6 .
O5 Gd1 C5 102.21(12) . .
O4 Gd1 Gd1 83.53(13) . 5
O4 Gd1 O2 50.14(16) . 5
O4 Gd1 C4 24.9(2) . .
O4 Gd1 C5 160.6(2) . .
O1 Gd1 Gd1 113.99(12) 6 5
O1 Gd1 Gd1 113.99(11) . 5
O1 Gd1 O2 141.26(14) 6 5
O1 Gd1 O2 141.25(14) . 5
O1 Gd1 O4 147.26(13) . .
O1 Gd1 O4 147.26(13) 6 .
O1 Gd1 O1 52.3(2) 6 .
O1 Gd1 C4 153.51(12) 6 .
O1 Gd1 C4 153.51(12) . .
O1 Gd1 C5 26.16(11) 6 .
O1 Gd1 C5 26.16(11) . .
C4 Gd1 Gd1 58.62(16) . 5
C5 Gd1 Gd1 115.82(16) . 5
C5 Gd1 C4 174.4(2) . .
Gd1 O2 Gd1 108.01(19) . 5
C4 O2 Gd1 162.5(5) 5 .
C4 O2 Gd1 89.4(5) 5 5
C1 O5 Gd1 137.6(4) . .
C4 O4 Gd1 97.5(5) . .
C3 C2 C3 117.4(8) 2 .
C3 C2 C1 121.3(4) 2 .
C3 C2 C1 121.3(4) . .
C5 O1 Gd1 92.9(4) . .
F1 C3 C2 119.8(5) . .
F1 C3 C3 118.9(3) . 6_545
C2 C3 C3 121.3(4) . 6_545
O5 C1 O5 129.6(8) 2 .
O5 C1 C2 115.2(4) 2 .
O5 C1 C2 115.2(4) . .
O2 C4 Gd1 65.3(4) 5 .
O2 C4 C7 118.6(7) 5 .
O4 C4 Gd1 57.6(4) . .
O4 C4 O2 122.9(7) . 5
O4 C4 C7 118.5(7) . .
C7 C4 Gd1 176.1(5) . .
O1 C5 Gd1 60.9(3) 6 .
O1 C5 Gd1 60.9(3) . .
O1 C5 O1 121.7(7) 6 .
O1 C5 C6 119.1(3) 6 .
O1 C5 C6 119.1(3) . .
C6 C5 Gd1 175.5(6) . .
C8 C7 C4 121.6(4) 6 .
C8 C7 C4 121.6(4) . .
C8 C7 C8 116.8(7) . 6
C9 C6 C5 122.1(4) . .
C9 C6 C5 122.1(4) 6 .
C9 C6 C9 115.7(7) 6 .
C7 C8 C9 121.6(5) . 1_556
F2 C8 C7 119.4(5) . .
F2 C8 C9 119.0(5) . 1_556
C6 C9 C8 122.0(5) . 1_554
F3 C9 C6 122.4(5) . .
F3 C9 C8 115.6(5) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 4.0674(17) 5
Gd1 O2 2.354(5) .
Gd1 O2 2.668(5) 5
Gd1 O3 2.440(4) 6
Gd1 O3 2.440(4) .
Gd1 O5 2.359(4) 6
Gd1 O5 2.359(4) .
Gd1 O4 2.500(6) .
Gd1 O1 2.470(4) 6
Gd1 O1 2.470(4) .
Gd1 C4 2.936(8) .
Gd1 C5 2.822(8) .
O2 C4 1.251(9) 5
O5 C1 1.237(5) .
F1 C3 1.345(6) .
O4 C4 1.247(10) .
C2 C3 1.363(7) .
C2 C3 1.363(7) 2
C2 C1 1.516(11) .
O1 C5 1.246(6) .
C3 C3 1.379(12) 6_545
C4 C7 1.508(11) .
C5 C6 1.497(10) .
C7 C8 1.375(7) .
C7 C8 1.375(7) 6
C6 C9 1.385(7) 6
C6 C9 1.385(7) .
F2 C8 1.324(7) .
F3 C9 1.324(7) .
C8 C9 1.393(9) 1_556
