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_7063941
_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         'C26 H27 Cl2 Fe N2 P Pd, C H2 Cl2'
_chemical_formula_sum            'C27 H29 Cl4 Fe N2 P Pd'
_chemical_formula_weight         716.54
_space_group_crystal_system      triclinic
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_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
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_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                84.853(2)
_cell_angle_beta                 83.515(2)
_cell_angle_gamma                67.826(2)
_cell_formula_units_Z            4
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_cell_length_b                   12.9090(7)
_cell_length_c                   21.5516(13)
_cell_measurement_reflns_used    9345
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.27
_cell_volume                     2855.6(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 0.995
_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
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_number            52005
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
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_exptl_absorpt_coefficient_mu    1.588
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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            red
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_refine_ls_extinction_method     none
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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^)+(0.0106P)^2^+4.9456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
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_reflns_number_gt                12190
_reflns_number_total             13025
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7063939--7063948.cif.'
_cod_database_code               7063941
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.721
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_shelx_res_checksum              56693