#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:37 +0300 (Sat, 06 May 2017) $
#$Revision: 196450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042419.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_7042419
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 Ce F6 O8'
_chemical_formula_sum            'C12 H4 Ce F6 O8'
_chemical_formula_weight         530.27
_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
_atom_sites_solution_primary     direct
_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                 126.176(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.140(5)
_cell_length_b                   11.358(5)
_cell_length_c                   11.783(5)
_cell_measurement_reflns_used    2646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6057
_cell_measurement_theta_min      3.5804
_cell_volume                     1527.5(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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0142
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_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       -13
_diffrn_reflns_number            3035
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.587
_exptl_absorpt_coefficient_mu    3.092
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.463
_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    2.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+4.0347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1334
_reflns_number_total             1428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           3-ce_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042419
_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 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 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
Ce1 Ce 0.66423(2) 0.500000 0.53608(2) 0.01325(10) Uani 1 2 d S T P
F1 F 0.3682(3) 0.7057(2) 0.0968(2) 0.0541(7) Uani 1 1 d . . .
F2 F 0.3572(3) 0.7090(2) -0.1328(3) 0.0544(7) Uani 1 1 d . . .
O1 O 0.5900(2) 0.3034(2) 0.5266(3) 0.0382(6) Uani 1 1 d . . .
O2 O 0.3387(3) 0.5966(2) -0.3384(3) 0.0400(7) Uani 1 1 d . . .
O3 O 0.8399(2) 0.6365(3) 0.6583(3) 0.0416(7) Uani 1 1 d . . .
H3A H 0.845125 0.671004 0.596637 0.062 Uiso 1 1 d GR . .
H3B H 0.903756 0.597123 0.715416 0.062 Uiso 1 1 d GR . .
O5 O 0.4523(3) 0.500000 0.3456(3) 0.0269(7) Uani 1 2 d S T P
O8 O 0.2609(3) 0.500000 0.2013(4) 0.0466(11) Uani 1 2 d S T P
C1 C 0.500000 0.2562(4) 0.500000 0.0266(10) Uani 1 2 d S T P
C2 C 0.3587(4) 0.500000 0.2241(5) 0.0249(10) Uani 1 2 d S T P
C3 C 0.3635(4) 0.500000 0.0991(4) 0.0235(10) Uani 1 2 d S T P
C4 C 0.3634(3) 0.6030(3) 0.0383(3) 0.0289(7) Uani 1 1 d . . .
C5 C 0.3580(3) 0.6038(3) -0.0825(3) 0.0274(7) Uani 1 1 d . . .
C6 C 0.3530(4) 0.500000 -0.1491(4) 0.0229(10) Uani 1 2 d S T P
C8 C 0.500000 0.1228(4) 0.500000 0.0241(10) Uani 1 2 d S T P
C9 C 0.5511(3) 0.0603(3) 0.6229(3) 0.0247(7) Uani 1 1 d . . .
F3 F 0.60047(19) 0.11823(18) 0.7449(2) 0.0402(5) Uani 1 1 d . . .
C11 C 0.3417(4) 0.500000 -0.2848(5) 0.0239(10) Uani 1 2 d S T P
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'
Ce Ce -0.2486 2.6331 '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'
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 Ce1 O1 132.23(12) . 6_565
O1 Ce1 O2 77.91(10) . 5_665
O1 Ce1 O2 125.21(9) 6_565 5_665
O1 Ce1 O2 125.21(9) . 2_655
O1 Ce1 O2 77.91(10) 6_565 2_655
O1 Ce1 O3 73.60(9) . 6_565
O1 Ce1 O3 146.73(9) 6_565 6_565
O1 Ce1 O3 146.73(9) . .
O1 Ce1 O3 73.60(9) 6_565 .
O1 Ce1 O5 69.41(7) 6_565 5_666
O1 Ce1 O5 72.51(7) . .
O1 Ce1 O5 69.41(7) . 5_666
O1 Ce1 O5 72.51(7) 6_565 .
O1 Ce1 O8 85.23(8) . 5_666
O1 Ce1 O8 85.23(8) 6_565 5_666
O1 Ce1 C2 76.26(8) . 5_666
O1 Ce1 C2 76.26(8) 6_565 5_666
O1 Ce1 C11 101.55(8) . 5_665
O1 Ce1 C11 101.55(8) 6_565 5_665
O2 Ce1 O2 50.91(12) 5_665 2_655
O2 Ce1 O5 141.33(8) 2_655 5_666
O2 Ce1 O5 141.33(8) 5_665 5_666
O2 Ce1 O8 149.02(7) 5_665 5_666
O2 Ce1 O8 149.02(7) 2_655 5_666
O2 Ce1 C2 153.94(6) 2_655 5_666
O2 Ce1 C2 153.94(7) 5_665 5_666
O2 Ce1 C11 25.46(6) 5_665 5_665
O2 Ce1 C11 25.46(6) 2_655 5_665
O3 Ce1 O2 105.29(10) . 5_665
O3 Ce1 O2 74.81(9) . 2_655
O3 Ce1 O2 74.81(9) 6_565 5_665
O3 Ce1 O2 105.29(10) 6_565 2_655
O3 Ce1 O3 75.41(14) 6_565 .
O3 Ce1 O5 113.36(8) 6_565 5_666
O3 Ce1 O5 113.36(8) . 5_666
O3 Ce1 O8 75.58(9) . 5_666
O3 Ce1 O8 75.58(9) 6_565 5_666
O3 Ce1 C2 94.51(10) . 5_666
O3 Ce1 C2 94.51(9) 6_565 5_666
O3 Ce1 C11 90.46(10) 6_565 5_665
O3 Ce1 C11 90.45(10) . 5_665
O5 Ce1 O2 79.22(10) . 5_665
O5 Ce1 O2 79.22(10) . 2_655
O5 Ce1 O3 140.73(7) . 6_565
O5 Ce1 O3 140.73(7) . .
O5 Ce1 O5 71.80(12) . 5_666
O5 Ce1 O8 120.22(11) . 5_666
O5 Ce1 C2 96.18(12) . 5_666
O5 Ce1 C2 24.38(11) 5_666 5_666
O5 Ce1 C11 77.54(12) . 5_665
O5 Ce1 C11 149.35(11) 5_666 5_665
O8 Ce1 O5 48.42(10) 5_666 5_666
O8 Ce1 C2 24.05(12) 5_666 5_666
O8 Ce1 C11 162.23(12) 5_666 5_665
C11 Ce1 C2 173.72(12) 5_665 5_666
C1 O1 Ce1 139.3(2) . .
C11 O2 Ce1 93.5(2) . 5_665
Ce1 O3 H3A 109.9 . .
Ce1 O3 H3B 110.4 . .
H3A O3 H3B 108.7 . .
Ce1 O5 Ce1 108.20(12) . 5_666
C2 O5 Ce1 92.0(3) . 5_666
C2 O5 Ce1 159.8(3) . .
C2 O8 Ce1 97.0(3) . 5_666
O1 C1 O1 128.6(4) 2_656 .
O1 C1 C8 115.7(2) 2_656 .
O1 C1 C8 115.7(2) . .
O5 C2 Ce1 63.6(3) . 5_666
O5 C2 C3 119.2(4) . .
O8 C2 Ce1 58.9(3) . 5_666
O8 C2 O5 122.6(5) . .
O8 C2 C3 118.2(4) . .
C3 C2 Ce1 177.1(3) . 5_666
C4 C3 C2 121.4(2) 6_565 .
C4 C3 C2 121.4(2) . .
C4 C3 C4 117.1(4) 6_565 .
F1 C4 C3 119.4(3) . .
F1 C4 C5 118.8(3) . .
C3 C4 C5 121.8(3) . .
F2 C5 C4 116.5(3) . .
F2 C5 C6 121.6(3) . .
C4 C5 C6 121.9(3) . .
C5 C6 C5 115.4(4) . 6_565
C5 C6 C11 122.3(2) 6_565 .
C5 C6 C11 122.3(2) . .
C9 C8 C1 121.1(2) 2_656 .
C9 C8 C1 121.1(2) . .
C9 C8 C9 117.7(4) . 2_656
C9 C9 C8 121.1(2) 6 .
F3 C9 C8 119.5(3) . .
F3 C9 C9 119.38(17) . 6
O2 C11 Ce1 61.0(2) 6_565 5_665
O2 C11 Ce1 61.0(2) . 5_665
O2 C11 O2 122.0(4) . 6_565
O2 C11 C6 119.0(2) 6_565 .
O2 C11 C6 119.0(2) . .
C6 C11 Ce1 176.4(3) . 5_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.442(2) .
Ce1 O1 2.442(2) 6_565
Ce1 O2 2.553(3) 5_665
Ce1 O2 2.553(3) 2_655
Ce1 O3 2.535(3) .
Ce1 O3 2.535(3) 6_565
Ce1 O5 2.465(3) .
Ce1 O5 2.715(3) 5_666
Ce1 O8 2.613(4) 5_666
Ce1 C2 3.028(5) 5_666
Ce1 C11 2.913(5) 5_665
F1 C4 1.336(4) .
F2 C5 1.331(4) .
O1 C1 1.238(3) .
O2 C11 1.254(3) .
O3 H3A 0.8660 .
O3 H3B 0.8663 .
O5 C2 1.251(5) .
O8 C2 1.243(6) .
C1 C8 1.514(6) .
C2 C3 1.514(6) .
C3 C4 1.372(4) 6_565
C3 C4 1.372(4) .
C4 C5 1.380(5) .
C5 C6 1.395(4) .
C6 C11 1.509(6) .
C8 C9 1.375(4) 2_656
C8 C9 1.375(4) .
C9 C9 1.369(7) 6
C9 F3 1.342(4) .
