Palladium incorporated MIL-101(Cr): a heterogeneous and reusable catalyst for the C–H functionalization of unactivated arenes
Sarkar, Fillip Kumar; Gajurel, Sushmita; Kyndiah, Lenida; Sarkar, Rajib; Devan, Rupesh S.; Pal, Amarta Kumar; New Journal of Chemistry 46 (2022) 23102–23111; doi:10.1039/D2NJ03889G

data_7062071
_publ_section_title
;
 Palladium incorporated MIL-101(Cr): a heterogeneous and reusable catalyst
 for the C--H functionalization of unactivated arenes
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23102
_journal_page_last               23111
_journal_paper_doi               10.1039/D2NJ03889G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C12 H14 O2'
_chemical_formula_weight         190.23
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                81.284(2)
_cell_angle_beta                 88.3230(10)
_cell_angle_gamma                85.4550(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8281(3)
_cell_length_b                   8.1444(4)
_cell_length_c                   8.5668(4)
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.272
_cell_measurement_theta_min      2.465
_cell_volume                     538.09(4)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16179
_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         28.272
_diffrn_reflns_theta_min         2.406
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0789P)^2^+0.0977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2046
_reflns_number_total             2670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03889g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062071--7062072.cif.'
_cod_database_code               7062071
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              69556