Two three-dimensional Sc(III)-MOFs: Synthesis, crystal structure and catalytic property
Wang, Pengcheng; Zhang, Liying; Zhu, Ziqian; Wu, Shujie; Shan, Liang; Fan, Yong; Wang, Li; Chen, Xiaodong; Xu, Jianing; Inorganica Chimica Acta 501 (2020) 119304–; doi:10.1016/j.ica.2019.119304

data_1565558
_publ_section_title
;
 Two three-dimensional Sc(III)-MOFs: Synthesis, crystal structure and
 catalytic property
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119304
_journal_paper_doi               10.1016/j.ica.2019.119304
_journal_volume                  501
_journal_year                    2020
_chemical_formula_sum            'C12 H4 O10 S2 Sc2'
_chemical_formula_weight         462.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.682(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.579(3)
_cell_length_b                   16.643(5)
_cell_length_c                   13.902(4)
_cell_measurement_reflns_used    4838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      1.95
_cell_volume                     3039.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.1328
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17053
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.612
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                2972
_reflns_number_total             5445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-501-119304.cif
_cod_data_source_block           wpc-3
_cod_original_cell_volume        3039.2(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565558
_platon_squeeze_void_probe_radius 1.20