Luminescence and white-light emitting luminescent sensor of tetrafluoroterephthalate-lanthanide metal-organic frameworks.
Han, Yongqiang; Yan, Pengfei; Sun, Jingwen; An, Guanghui; Yao, Xu; Li, Yuxin; Li, Guangming; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4642–4653; doi:10.1039/c7dt00215g

data_7042410
_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         'C9.95 H4 F2 O8 Yb, 4.006(F), 1.94(C)'
_chemical_formula_sum            'C11.89 H4 F6 O8 Yb'
_chemical_formula_weight         561.98
_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                 120.416(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.827(5)
_cell_length_b                   10.957(5)
_cell_length_c                   11.517(5)
_cell_measurement_reflns_used    1302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9150
_cell_measurement_theta_min      2.9579
_cell_volume                     1504.7(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.964
_exptl_absorpt_coefficient_mu    6.329
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.359
_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    2.481
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.627
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0268
_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/[\s^2^(Fo^2^)+(0.0216P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1303
_reflns_number_total             1403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           13-yb_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042410
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.493
_shelx_estimated_absorpt_t_min   0.364
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C5B, C8B, F1B, F2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C5B \\sim C8B \\sim F1B \\sim F2B: within 3.8A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C4, C5B, C7, C8B, F1B, F2B, C5A, C8A, F1A, F2A, C5B, C4, C5A, C4, C8B, C5B,
 F1B, C5B, C8A, C5A, F1A, C5A, C8B, C7, F2B, C8B, C8A, C7, F2A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Riding coordinates:
 O3(H3A,H3B)
;
_shelx_res_checksum              36978
_shelx_fab_checksum              90513
_olex2_submission_special_instructions 'No special instructions were received'