Cyclometalation of lanthanum(iii) based MOF for catalytic hydrogenation of carbon dioxide to formate
Tshuma, Piwai; Makhubela, Banothile C. E.; Öhrström, Lars; Bourne, Susan A.; Chatterjee, Nabanita; Beas, Isaac N.; Darkwa, James; Mehlana, Gift; RSC Advances 10 (2020) 3593–3605; doi:10.1039/C9RA09938G

data_7239809
_publ_section_title
;
 Cyclometalation of lanthanum(iii) based MOF for catalytic hydrogenation
 of carbon dioxide to formate
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3593
_journal_page_last               3605
_journal_paper_doi               10.1039/C9RA09938G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C45 H39 La2 N9 O15'
_chemical_formula_weight         1223.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0826(12)
_cell_length_b                   13.3216(9)
_cell_length_c                   21.9623(15)
_cell_measurement_reflns_used    47417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.556
_cell_measurement_theta_min      1.788
_cell_volume                     5290.5(6)
_computing_data_collection       Bruker_KAPPA_APEX_II_DUO_diffractometer
_computing_data_reduction        SAINT
_computing_molecular_graphics    XSEED
_computing_publication_material  XSEED
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         1.788
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            offwhite
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.965
_exptl_transmission_factor_min   0.945
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11046
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          3.326
_refine_ls_shift/su_mean         0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+7.4920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8298
_reflns_number_total             11046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra09938g2.cif
_cod_data_source_block           C_JMS1
_cod_depositor_comments          'Adding full bibliography for 7239809.cif.'
_cod_database_code               7239809
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              72920