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_7061940
_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         'C35 H40 Cl2 Fe O P2 Pd, C2 H4 Cl2'
_chemical_formula_sum            'C37 H44 Cl4 Fe O P2 Pd'
_chemical_formula_weight         870.71
_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
_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                99.203(2)
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_cell_angle_gamma                113.043(2)
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.33
_cell_volume                     1798.84(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
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_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_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
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         27.543
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_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+1.5238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7645
_reflns_number_total             8278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04270c2.cif
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_cod_depositor_comments
'Adding full bibliography for 7061932--7061940.cif.'
_cod_database_code               7061940
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              61882