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_7063939
_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 Fe N2 P'
_chemical_formula_sum            'C26 H27 Fe N2 P'
_chemical_formula_weight         454.31
_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
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_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                72.1080(10)
_cell_angle_beta                 87.6520(10)
_cell_angle_gamma                77.5760(10)
_cell_formula_units_Z            2
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_cell_length_b                   11.0093(3)
_cell_length_c                   12.3987(3)
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.38
_cell_volume                     1113.02(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_publication_material  'PLATON (Spek, 2017)'
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_computing_structure_solution    'SHELXLT-2014  (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON III'
_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 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40098
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         1.989
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.88
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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
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.31
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_exptl_crystal_size_min          0.18
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_refine_diff_density_min         -0.247
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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_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.5415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0608
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_reflns_number_gt                5008
_reflns_number_total             5064
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7063939--7063948.cif.'
_cod_database_code               7063939
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.797
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_shelx_res_checksum              47912