High CO2/N2Selectivity and H2Adsorption of a Novel Porous Yttrium Metal‒Organic Framework Based onN,N′,N″-Tris(isophthalyl)-1,3,5-benzenetricarboxamide
Tang, Kuanzhen; Yun, Ruirui; Lu, Zhiyong; Du, Liting; Zhang, Mingxing; Wang, Qian; Liu, Huiyan; Crystal Growth & Design 13 (2013) 1382–; doi:10.1021/cg400096e

data_4507707
_publ_section_title
;
 High CO2/N2Selectivity and H2Adsorption of a Novel Porous Yttrium
 Metal--Organic Framework Based
 onN,N&#x2032;,N&#x2033;-Tris(isophthalyl)-1,3,5-benzenetricarboxamide
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1382
_journal_paper_doi               10.1021/cg400096e
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C33 H19 N3 O17 Y2'
_chemical_formula_sum            'C33 H19 N3 O17 Y2'
_chemical_formula_weight         903.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   14.4590(15)
_cell_length_b                   20.2430(10)
_cell_length_c                   21.109(2)
_cell_measurement_reflns_used    6269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      2.18
_cell_volume                     6178.5(9)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       '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  0.4486
_diffrn_reflns_av_sigmaI/netI    0.2726
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47072
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.734(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         10895
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                7264
_reflns_number_total             10896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400096e_si_002.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4507707