The ortho effect in directed C‒H activation
Tóth, Balázs L.; Monory, Anna; Egyed, Orsolya; Domján, Attila; Bényei, Attila; Szathury, Bálint; Novák, Zoltán; Stirling, András; Chemical Science 12 (2021) 5152–5163; doi:10.1039/D1SC00642H

data_1560761
_publ_section_title
;
 The ortho effect in directed C--H activation
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              5152
_journal_page_last               5163
_journal_paper_doi               10.1039/D1SC00642H
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C30 H20 F6 N2 O6 Pd2, C3 H6 O'
_chemical_formula_sum            'C33 H26 F6 N2 O7 Pd2'
_chemical_formula_weight         889.36
_chemical_name_common            MA3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.765(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2535(7)
_cell_length_b                   8.0799(4)
_cell_length_c                   21.9245(10)
_cell_measurement_reflns_used    387
_cell_measurement_temperature    294.(2)
_cell_measurement_theta_max      27.6604
_cell_measurement_theta_min      2.7235
_cell_volume                     3403.4(3)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38088
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.172
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.949
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6682
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+15.6605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                5757
_reflns_number_total             6682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00642h5.cif
_cod_data_source_block           8_Pd
_cod_depositor_comments
'Adding full bibliography for 1560759--1560764.cif.'
_cod_database_code               1560761
_publcif_datablock.id            {6b4e6664-086a-44eb-9355-0d2fc35d4e07}
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