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_7042418
_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 F6 Nd O7'
_chemical_formula_sum            'C12 F6 Nd O7'
_chemical_formula_weight         514.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2017-03-06
_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                 98.642(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   21.215(5)
_cell_length_c                   7.866(5)
_cell_measurement_reflns_used    2108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5262
_cell_measurement_theta_min      3.1985
_cell_volume                     1683.6(14)
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5706
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.205
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.486
_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    2.029
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.379
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0487
_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/[\s^2^(Fo^2^)+(0.0747P)^2^+4.5505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2481
_reflns_number_total             2959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           2-nd-3d_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042418
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.630
_shelx_estimated_absorpt_t_min   0.529
_olex2_refinement_description
;
;
_shelx_res_checksum              92090
_shelx_fab_checksum              89769
_olex2_submission_special_instructions 'No special instructions were received'