Synthesis of a highly stable Mo–Fe bimetallic metal–organic framework and its catalytic activity for the selective oxidation of sulfides under mild conditions
Li, Xin; Zu, Mohan; Yan, Linzhuo; Zhao, Qiang; Liu, Liu; RSC Advances 14 (2024) 38002–38008; doi:10.1039/D4RA06324D

data_7249651
_publ_section_title
;
 Synthesis of a highly stable Mo--Fe bimetallic metal--organic framework
 and its catalytic activity for the selective oxidation of sulfides under
 mild conditions
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              38002
_journal_page_last               38008
_journal_paper_doi               10.1039/D4RA06324D
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C20 H24 Fe4 Mo4 N4 O20'
_chemical_formula_weight         1247.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-08-14 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.746(2)
_cell_angle_beta                 90.909(2)
_cell_angle_gamma                103.745(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0109(12)
_cell_length_b                   9.4488(15)
_cell_length_c                   14.183(2)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      3.00
_cell_volume                     870.3(2)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4181
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.496
_diffrn_reflns_theta_max         24.496
_diffrn_reflns_theta_min         1.506
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_description       rod
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5085
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+3.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2575
_reflns_number_total             2823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra06324d2.cif
_cod_data_source_block           ddb
_cod_database_code               7249651
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.606
_shelx_res_checksum              83907
_shelx_hkl_checksum              94911