Synthesis and coordination behaviour of a protic phosphinoferrocene amidine
Leitner, Zdeněk; Císařová, Ivana; Kalbáčová Vejpravová, Jana; Štěpnička, Petr; New Journal of Chemistry 49 (2025) 15723–15735; doi:10.1039/D5NJ02886H

data_7063948
_publ_section_title
;
 Synthesis and coordination behaviour of a protic phosphinoferrocene
 amidine
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15723
_journal_page_last               15735
_journal_paper_doi               10.1039/D5NJ02886H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C30 H29 Fe N2 O3 P Pd'
_chemical_formula_sum            'C30 H29 Fe N2 O3 P Pd'
_chemical_formula_weight         658.77
_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
;
2025-07-02 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                88.7620(10)
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_cell_angle_gamma                64.4480(10)
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_cell_length_b                   9.2430(3)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.65
_cell_volume                     1301.54(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
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_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
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_number            47784
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.498
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_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.86
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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
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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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^)+(0.0141P)^2^+1.0619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
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_reflns_number_gt                5885
_reflns_number_total             5967
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7063939--7063948.cif.'
_cod_database_code               7063948
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_shelx_estimated_absorpt_t_min   0.673
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_shelx_res_checksum              97297