Unusual High Thermal Stability within a Series of Novel Lanthanide TATB Frameworks: Synthesis, Structure, and Properties (TATB = 4,4′,4″-s-Triazine-2,4,6-triyl-tribenzoate)
Zhang, Huabin; Li, Ning; Tian, Chongbin; Liu, Tianfu; Du, Fenglei; Lin, Ping; Li, Zhihua; Du, Shaowu; Crystal Growth & Design 12 (2012) 670–; doi:10.1021/cg2008655

data_4502751
_publ_section_title
;
 Unusual High Thermal Stability within a Series of Novel Lanthanide TATB
 Frameworks: Synthesis, Structure, and Properties
 (TATB&#x00A0;=&#x00A0;4,4&#x2032;,4&#x2033;-s-Triazine-2,4,6-triyl-tribenzoate)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              670
_journal_paper_doi               10.1021/cg2008655
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H12 N3 O7 Y'
_chemical_formula_sum            'C24 H12 N3 O7 Y'
_chemical_formula_weight         543.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   22.128(13)
_cell_length_b                   28.524(16)
_cell_length_c                   29.033(18)
_cell_measurement_reflns_used    8199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4547
_cell_measurement_theta_min      2.3126
_cell_volume                     18325(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28265
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         5569
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+835.9227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2113
_reflns_number_gt                3338
_reflns_number_total             4041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2008655_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        18326(18)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4502751