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_7061932
_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 Fe O P2'
_chemical_formula_sum            'C35 H40 Fe O P2'
_chemical_formula_weight         594.46
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_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                85.552(2)
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.51
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_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_number            62932
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
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_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.97
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
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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^)+(0.0337P)^2^+0.8113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
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_reflns_number_gt                6135
_reflns_number_total             6841
_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               7061932
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              15961