#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:37 +0300 (Sat, 06 May 2017) $
#$Revision: 196450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042422.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_7042422
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 Nd O8'
_chemical_formula_sum            'C12 H4 F6 Nd O8'
_chemical_formula_weight         534.39
_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             2017-03-07
_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                 125.732(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.025(5)
_cell_length_b                   11.325(5)
_cell_length_c                   11.715(5)
_cell_measurement_reflns_used    1547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3584
_cell_measurement_theta_min      3.5720
_cell_volume                     1510.5(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  0.0374
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2773
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.579
_exptl_absorpt_coefficient_mu    3.551
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.469
_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            purple
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0274
_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)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1325
_reflns_number_total             1410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           5-nd_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042422
_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:
 O1(H1A,H1B)
;
_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
Nd1 Nd -0.16251(2) 0.000000 -0.03462(3) 0.01356(13) Uani 1 2 d S T P
F3 F 0.1423(3) 0.2103(3) 0.6333(3) 0.0523(9) Uani 1 1 d . . .
F2 F 0.1313(3) 0.2065(3) 0.4024(3) 0.0528(9) Uani 1 1 d . . .
O2 O -0.0907(3) 0.1955(3) -0.0273(4) 0.0353(8) Uani 1 1 d . . .
O5 O 0.1613(3) 0.0967(3) 0.8400(3) 0.0391(9) Uani 1 1 d . . .
O1 O -0.3366(3) -0.1331(3) -0.1542(3) 0.0387(9) Uani 1 1 d . . .
H1A H -0.410861 -0.128430 -0.208958 0.046 Uiso 1 1 d R . .
H1B H -0.319961 -0.207770 -0.152198 0.046 Uiso 1 1 d R . .
O3 O 0.0458(3) 0.000000 0.1530(4) 0.0248(10) Uani 1 2 d S T P
O4 O 0.2378(4) 0.000000 0.2948(5) 0.0453(15) Uani 1 2 d S T P
C1 C 0.000000 0.2423(5) 0.000000 0.0245(14) Uani 1 2 d S T P
C2 C 0.000000 0.3752(5) 0.000000 0.0237(14) Uani 1 2 d S T P
C4 C 0.1412(5) 0.000000 0.2741(6) 0.0228(14) Uani 1 2 d S T P
C5 C 0.1357(5) 0.000000 0.4002(6) 0.0250(15) Uani 1 2 d S T P
C6 C 0.1362(4) 0.1040(4) 0.4618(5) 0.0281(11) Uani 1 1 d . . .
C7 C 0.1418(4) 0.1034(4) 0.5830(4) 0.0283(11) Uani 1 1 d . . .
C8 C 0.1461(5) 0.000000 0.6493(6) 0.0241(15) Uani 1 2 d S T P
C3 C 0.0518(4) 0.4392(4) 0.1228(5) 0.0244(10) Uani 1 1 d . . .
C9 C 0.1574(5) 0.000000 0.7858(6) 0.0246(15) Uani 1 2 d S T P
F1 F 0.1009(2) 0.3816(2) 0.2451(3) 0.0392(7) 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O2 133.13(15) 6 .
O2 Nd1 O5 125.77(11) 6 2_556
O2 Nd1 O5 77.71(12) . 2_556
O2 Nd1 O5 77.71(12) 6 5_556
O2 Nd1 O5 125.77(11) . 5_556
O2 Nd1 O1 73.50(11) 6 .
O2 Nd1 O1 145.81(11) . .
O2 Nd1 O1 145.81(11) 6 6
O2 Nd1 O1 73.50(11) . 6
O2 Nd1 O3 69.61(9) . 5
O2 Nd1 O3 73.18(8) 6 .
O2 Nd1 O3 69.61(9) 6 5
O2 Nd1 O3 73.18(8) . .
O2 Nd1 O4 85.19(9) 6 5
O2 Nd1 O4 85.19(9) . 5
O2 Nd1 C4 76.40(9) 6 5
O2 Nd1 C4 76.40(9) . 5
O2 Nd1 C9 101.63(10) 6 5_556
O2 Nd1 C9 101.63(10) . 5_556
O5 Nd1 O5 51.52(16) 2_556 5_556
O5 Nd1 O3 141.32(10) 5_556 5
O5 Nd1 O3 141.32(10) 2_556 5
O5 Nd1 O4 148.33(10) 2_556 5
O5 Nd1 O4 148.33(10) 5_556 5
O5 Nd1 C4 153.79(9) 5_556 5
O5 Nd1 C4 153.79(9) 2_556 5
O5 Nd1 C9 25.77(8) 2_556 5_556
O5 Nd1 C9 25.77(8) 5_556 5_556
O1 Nd1 O5 74.47(11) 6 2_556
O1 Nd1 O5 104.98(12) 6 5_556
O1 Nd1 O5 104.98(12) . 2_556
O1 Nd1 O5 74.47(11) . 5_556
O1 Nd1 O1 74.53(17) . 6
O1 Nd1 O3 113.66(10) . 5
O1 Nd1 O3 113.66(10) 6 5
O1 Nd1 O4 75.20(11) 6 5
O1 Nd1 O4 75.20(11) . 5
O1 Nd1 C4 94.27(12) 6 5
O1 Nd1 C4 94.27(12) . 5
O1 Nd1 C9 90.35(12) . 5_556
O1 Nd1 C9 90.35(12) 6 5_556
O3 Nd1 O5 79.16(12) . 2_556
O3 Nd1 O5 79.16(12) . 5_556
O3 Nd1 O1 141.01(9) . .
O3 Nd1 O1 141.01(9) . 6
O3 Nd1 O3 72.14(15) . 5
O3 Nd1 O4 121.14(15) . 5
O3 Nd1 C4 97.06(16) . 5
O3 Nd1 C4 24.92(13) 5 5
O3 Nd1 C9 77.14(16) . 5_556
O3 Nd1 C9 149.28(14) 5 5_556
O4 Nd1 O3 49.00(13) 5 5
O4 Nd1 C4 24.09(14) 5 5
O4 Nd1 C9 161.72(16) 5 5_556
C9 Nd1 C4 174.19(15) 5_556 5
C1 O2 Nd1 138.4(3) . .
C9 O5 Nd1 93.1(3) . 5_556
Nd1 O1 H1A 139.0 . .
Nd1 O1 H1B 114.4 . .
H1A O1 H1B 105.8 . .
Nd1 O3 Nd1 107.86(15) . 5
C4 O3 Nd1 161.3(4) . .
C4 O3 Nd1 90.8(4) . 5
C4 O4 Nd1 97.1(4) . 5
O2 C1 O2 129.3(6) . 2
O2 C1 C2 115.4(3) 2 .
O2 C1 C2 115.4(3) . .
C3 C2 C1 121.7(3) . .
C3 C2 C1 121.7(3) 2 .
C3 C2 C3 116.6(6) . 2
O3 C4 Nd1 64.2(3) . 5
O3 C4 C5 118.1(5) . .
O4 C4 Nd1 58.8(3) . 5
O4 C4 O3 123.0(6) . .
O4 C4 C5 118.9(5) . .
C5 C4 Nd1 177.7(4) . 5
C6 C5 C4 121.3(3) . .
C6 C5 C4 121.3(3) 6 .
C6 C5 C6 117.2(6) . 6
F2 C6 C5 119.1(4) . .
F2 C6 C7 119.9(4) . .
C7 C6 C5 121.1(5) . .
F3 C7 C6 115.5(4) . .
F3 C7 C8 121.8(4) . .
C6 C7 C8 122.7(5) . .
C7 C8 C7 115.1(6) . 6
C7 C8 C9 122.4(3) . .
C7 C8 C9 122.4(3) 6 .
C3 C3 C2 121.7(3) 6_565 .
F1 C3 C2 119.2(4) . .
F1 C3 C3 119.1(2) . 6_565
O5 C9 Nd1 61.1(3) . 5_556
O5 C9 Nd1 61.1(3) 6 5_556
O5 C9 O5 122.2(6) 6 .
O5 C9 C8 118.9(3) . .
O5 C9 C8 118.9(3) 6 .
C8 C9 Nd1 176.2(4) . 5_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.413(3) 6
Nd1 O2 2.413(3) .
Nd1 O5 2.520(3) 2_556
Nd1 O5 2.520(3) 5_556
Nd1 O1 2.490(3) 6
Nd1 O1 2.490(3) .
Nd1 O3 2.422(4) .
Nd1 O3 2.693(4) 5
Nd1 O4 2.578(5) 5
Nd1 C4 2.990(6) 5
Nd1 C9 2.873(6) 5_556
F3 C7 1.345(6) .
F2 C6 1.335(5) .
O2 C1 1.235(4) .
O5 C9 1.251(4) .
O1 H1A 0.8481 .
O1 H1B 0.8734 .
O3 C4 1.260(7) .
O4 C4 1.230(7) .
C1 C2 1.506(8) .
C2 C3 1.380(5) 2
C2 C3 1.380(5) .
C4 C5 1.523(8) .
C5 C6 1.379(6) .
C5 C6 1.379(6) 6
C6 C7 1.375(7) .
C7 C8 1.387(6) .
C8 C9 1.512(9) .
C3 C3 1.377(9) 6_565
C3 F1 1.342(5) .
