Highly thermostable lanthanide(iii) MOFs constructed from 4,4′,4′′-s-triazine-2,4,6-triyl-tribenzoate ligand: synthesis, structure, and tunable white-light emission
Rong, Jiewei; Zhang, Wenwei; Bai, Junfeng; CrystEngComm 18 (2016) 7728–; doi:10.1039/C6CE01585A

data_7226418
_publ_section_title
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 Highly thermostable lanthanide(iii) MOFs constructed from
 4,4&#x2032;,4&#x2032;&#x2032;-s-triazine-2,4,6-triyl-tribenzoate ligand:
 synthesis, structure, and tunable white-light emission
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7728
_journal_paper_doi               10.1039/C6CE01585A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C60 H60 Ce2 N6 O18 S6'
_chemical_formula_weight         1625.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                111.1013(10)
_cell_angle_beta                 110.6951(10)
_cell_angle_gamma                96.1766(12)
_cell_formula_units_Z            2
_cell_length_a                   16.1339(6)
_cell_length_b                   16.3437(6)
_cell_length_c                   17.2177(6)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.35
_cell_volume                     3816.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34005
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         5.106
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         17281
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                13114
_reflns_number_total             17281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           ce
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226417--7226424.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226418