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_7063942
_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         'C44 H42 Fe N2 P2 Pd, 2(B F4)'
_chemical_formula_sum            'C44 H42 B2 F8 Fe N2 P2 Pd'
_chemical_formula_weight         996.60
_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-2019/3
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                65.785(2)
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_cell_angle_gamma                66.738(2)
_cell_formula_units_Z            6
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_cell_length_b                   18.5559(12)
_cell_length_c                   22.2686(14)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.25
_cell_volume                     6194.5(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2019 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
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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
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            153847
_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         27.469
_diffrn_reflns_theta_min         1.865
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.78
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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
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.45
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_refine_diff_density_max         1.820
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0425P)^2^+8.9400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26021
_reflns_number_total             28293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02886h2.cif
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_cod_depositor_comments
'Adding full bibliography for 7063939--7063948.cif.'
_cod_database_code               7063942
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              10560