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_7226419
_publ_section_title
;
 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 N6 O18 Pr2 S6'
_chemical_formula_weight         1627.32
_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                110.6340(10)
_cell_angle_beta                 110.9040(10)
_cell_angle_gamma                96.3680(10)
_cell_formula_units_Z            2
_cell_length_a                   16.1230(8)
_cell_length_b                   16.3385(8)
_cell_length_c                   17.2058(8)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      1.26
_cell_volume                     3814.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'bruker smart'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65819
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         3.254
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         17292
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+15.6429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                15067
_reflns_number_total             17292
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           pr
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'c60 h60 n6 o18 pr2 s6' to 'C60 H60 N6 O18 Pr2 S6'.

 Adding full bibliography for 7226417--7226424.cif.
;
_cod_original_sg_symbol_H-M      'p-1   '
_cod_original_formula_sum        'c60 h60 n6 o18 pr2 s6'
_cod_database_code               7226419