An ultrastable La-MOF for catalytic hydrogen transfer of furfural: <i>in situ</i> activation of the surface.
Zhao, Xu; Sun, Lu; Zhai, Zhouxiao; Tian, Di; Wang, Ying; Zou, Xiaoqin; Min, Chungang; Zhuang, Changfu; Nanoscale 15 (2023) 6645–6654; doi:10.1039/d2nr07151g

data_1568541
_publ_section_title
;
 An ultrastable La-MOF for catalytic hydrogen transfer of furfural: <i>in
 situ</i> activation of the surface.
;
_journal_issue                   14
_journal_name_full               Nanoscale
_journal_page_first              6645
_journal_page_last               6654
_journal_paper_doi               10.1039/d2nr07151g
_journal_volume                  15
_journal_year                    2023
_chemical_formula_sum            'C9 H0 La0.67 N O4 S'
_chemical_formula_weight         310.77
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-08-28 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.4540(5)
_cell_length_b                   16.4540(5)
_cell_length_c                   9.7316(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2281.70(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_number            2391
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.486
_diffrn_reflns_theta_max         24.486
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    2.030
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             882
_refine_diff_density_max         5.124
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+28.6342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2391
_reflns_number_total             2391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr07151g2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 1568541.cif.'
_cod_original_cell_volume        2281.7(2)
_cod_database_code               1568541
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14406