Synthesis, coordination behavior, and catalytic properties of dppf congeners with an inserted carbonyl moiety
Vosáhlo, Petr; Císařová, Ivana; Štěpnička, Petr; New Journal of Chemistry 46 (2022) 21536–21552; doi:10.1039/D2NJ04270C

data_7061934
_publ_section_title
;
 Synthesis, coordination behavior, and catalytic properties of dppf
 congeners with an inserted carbonyl moiety
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21536
_journal_page_last               21552
_journal_paper_doi               10.1039/D2NJ04270C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H33 Fe N O3 P2 Pd, C H Cl3'
_chemical_formula_sum            'C41 H34 Cl3 Fe N O3 P2 Pd'
_chemical_formula_weight         919.23
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                81.2620(10)
_cell_angle_beta                 80.9280(10)
_cell_angle_gamma                74.0630(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1762(3)
_cell_length_b                   12.2017(4)
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_cell_measurement_reflns_used    9805
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.61
_cell_volume                     1889.10(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
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_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.068
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
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_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+1.6180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8088
_reflns_number_total             8654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04270c2.cif
_cod_data_source_block           pv517
_cod_depositor_comments
'Adding full bibliography for 7061932--7061940.cif.'
_cod_database_code               7061934
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              23019