Synthesis and coordination of a hybrid phosphinoferrocene sulfonamide ligand
Varmužová, Věra; Horký, Filip; Štěpnička, Petr; New Journal of Chemistry 45 (2021) 3319–3327; doi:10.1039/D1NJ00080B

data_7060363
_publ_section_title
;
 Synthesis and coordination of a hybrid phosphinoferrocene sulfonamide
 ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3319
_journal_page_last               3327
_journal_paper_doi               10.1039/D1NJ00080B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C46 H44 Cl4 Fe2 N2 O4 P2 Pd2 S2, 2(C H Cl3)'
_chemical_formula_sum            'C48 H46 Cl10 Fe2 N2 O4 P2 Pd2 S2'
_chemical_formula_weight         1519.93
_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-2017/1
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
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_cell_measurement_temperature    120(2)
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_computing_publication_material  'PLATON (Spek, 2017)'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_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_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
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_exptl_absorpt_correction_T_max  0.91
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+2.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5698
_reflns_number_total             6372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00080b2.cif
_cod_data_source_block           vv27
_cod_depositor_comments
'Adding full bibliography for 7060358--7060363.cif.'
_cod_database_code               7060363
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              91215