Synthesis and characterisation of Pd(ii) and Au(i) complexes with mesoionic carbene ligands bearing phosphinoferrocene substituents and isomeric carbene moieites.
Škoch, Karel; Vosáhlo, Petr; Císařová, Ivana; Štěpnička, Petr; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1011–1021; doi:10.1039/c9dt04521j

data_7703182
_publ_section_title
;
 Synthesis and characterisation of Pd(ii) and Au(i) complexes with
 mesoionic carbene ligands bearing phosphinoferrocene substituents and
 isomeric carbene moieites.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1011
_journal_page_last               1021
_journal_paper_doi               10.1039/c9dt04521j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H29 B F4 Fe N3 P, 0.5(C H4 O)'
_chemical_formula_sum            'C32.5 H31 B F4 Fe N3 O0.5 P'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-22 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
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_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150(2)
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_cell_volume                     1476.68(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
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_exptl_absorpt_correction_type   numerical
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_exptl_crystal_colour            orange
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0366
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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^)+(0.0399P)^2^+1.2416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6414
_reflns_number_total             6808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04521j2.cif
_cod_data_source_block           ks596_sq
_cod_depositor_comments
'Adding full bibliography for 7703178--7703193.cif.'
_cod_original_formula_sum        'C32.50 H31 B F4 Fe N3 O0.50 P'
_cod_database_code               7703182
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.799
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