STA-27, a porous Lewis acidic scandium MOF with an unexpected topology type prepared with 2,3,5,6-tetrakis(4-carboxyphenyl)pyrazine
Prasad, Ram R. R.; Seidner, Sarah E.; Cordes, David B.; Lozinska, Magdalena M.; Dawson, Daniel M.; Thompson, Megan J.; Düren, Tina; Chakarova, Kristina K.; Mihaylov, Mihail Y.; Hadjiivanov, Konstantin I.; Hoffmann, Frank; Slawin, Alexandra M. Z.; Ashbrook, Sharon E.; Clarke, Matthew L.; Wright, Paul A.; Journal of Materials Chemistry A 7 (2019) 5685–; doi:10.1039/C8TA10610J

data_7237248
_publ_section_title
;
 STA-27, a porous Lewis acidic scandium MOF with an unexpected topology
 type prepared with 2,3,5,6-tetrakis(4-carboxyphenyl)pyrazine
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5685
_journal_paper_doi               10.1039/C8TA10610J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C34 H18 N2 O14 Sc2'
_chemical_formula_sum            'C34 H18 N2 O14 Sc2'
_chemical_formula_weight         768.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-10-26
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2018-10-29 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   32.741(4)
_cell_length_b                   7.797(3)
_cell_length_c                   8.763(3)
_cell_measurement_reflns_used    400
_cell_measurement_temperature    173
_cell_measurement_theta_max      56.45
_cell_measurement_theta_min      2.71
_cell_volume                     2237.0(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.5507
_diffrn_reflns_av_unetI/netI     0.1527
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18806
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.585
_diffrn_reflns_theta_min         2.699
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             780.00
_exptl_crystal_recrystallization_method
'Heating of existing crystals of STA-27 to 498K'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2885
_refine_ls_R_factor_gt           0.1479
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3396
_refine_ls_wR_factor_ref         0.4332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                574
_reflns_number_total             2063
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8ta10610j2.cif
_cod_data_source_block           STA-27-C
_cod_original_sg_symbol_H-M      Pmna
_cod_database_code               7237248
_shelx_res_checksum              71746
_shelx_hkl_checksum              65895
_shelx_fab_checksum              78529