Estimating Effective Steric and Electronic Impacts of a Ferrocenyl Group in Organophosphines
Hu, Hao; Ichiryu, Hiroki; Nakajima, Kiyohiko; Ogasawara, Masamichi; ACS Omega 6 (2021) 5981–5989; doi:10.1021/acsomega.1c00307

data_4518496
_publ_section_title
;
 Estimating Effective Steric and Electronic Impacts of a Ferrocenyl Group
 in Organophosphines
;
_journal_issue                   8
_journal_name_full               'ACS Omega'
_journal_page_first              5981
_journal_page_last               5989
_journal_paper_doi               10.1021/acsomega.1c00307
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C31 H28 Au Cl4 Fe3 P'
_chemical_formula_sum            'C31 H28 Au Cl4 Fe3 P'
_chemical_formula_weight         937.82
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.296(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.102(4)
_cell_length_b                   14.686(4)
_cell_length_c                   25.322(5)
_cell_measurement_reflns_used    25150
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.25
_cell_volume                     6354(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29698
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    6.355
_exptl_absorpt_correction_T_max  0.3630
_exptl_absorpt_correction_T_min  0.1150
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+4.6826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                6132
_reflns_number_total             7253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao1c00307_si_003.cif
_cod_data_source_block           mo03r
_cod_depositor_comments
'Adding full bibliography for 4518494--4518496.cif.'
_cod_original_cell_volume        6353(2)
_cod_database_code               4518496