Diverse reactivity of a cationic N-heterocyclic phosphenium complex towards anionic substrates - substitution <i>vs.</i> reduction.
Feil, Christoph M.; Goerigk, Florian; Stöckl, Yannick; Nieger, Martin; Gudat, Dietrich; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1806–1814; doi:10.1039/d4dt03352c

data_7718224
_publ_section_title
;
 Diverse reactivity of a cationic N-heterocyclic phosphenium complex
 towards anionic substrates - substitution <i>vs.</i> reduction.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1806
_journal_page_last               1814
_journal_paper_doi               10.1039/d4dt03352c
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H36 Cl Fe N2 O4 P'
_chemical_formula_sum            'C30 H36 Cl Fe N2 O4 P'
_chemical_formula_weight         610.88
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   20.7089(9)
_cell_measurement_reflns_used    10637
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      33.196
_cell_measurement_theta_min      1.612
_cell_volume                     3070.9(2)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
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_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
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_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      135(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_number            61876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.196
_diffrn_reflns_theta_min         1.612
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.666
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.321
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_exptl_crystal_size_mid          0.159
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_refine_diff_density_min         -0.216
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_refine_ls_abs_structure_details
;
 Flack x determined using 4406 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11742
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_refine_ls_R_factor_all          0.0328
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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^)+(0.0371P)^2^+0.0563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0657
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_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10637
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03352c3.cif
_cod_data_source_block           gud589
_cod_database_code               7718224
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              13435