Pd-catalysed C-H bond functionalisation route to 1,2-dihydroferroceno[<i>c</i>]isoquinoline and its annellated derivatives and the reactivity of these compounds.
Varmužová, Věra; Císařová, Ivana; Schulz, Jiří; Kalíková, Květa; Štěpnička, Petr; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1495–1503; doi:10.1039/d4dt03063j

data_7717621
_publ_section_title
;
 Pd-catalysed C-H bond functionalisation route to
 1,2-dihydroferroceno[<i>c</i>]isoquinoline and its annellated derivatives
 and the reactivity of these compounds.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1495
_journal_page_last               1503
_journal_paper_doi               10.1039/d4dt03063j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H17 Fe N O2 S, 0.25(C4 H8 O)'
_chemical_formula_sum            'C19 H19 Fe N O2.25 S'
_chemical_formula_weight         385.26
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
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_cell_volume                     3253.15(10)
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_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
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_diffrn_reflns_limit_l_min       -22
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_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
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_exptl_crystal_size_min          0.16
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_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7452
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_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0276
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+3.6818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0687
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_reflns_number_gt                7196
_reflns_number_total             7452
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           vv66
_cod_depositor_comments
'Adding full bibliography for 7717615--7717622.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717621
_shelx_estimated_absorpt_t_min   0.807
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