Assessing the influence of phosphine substituents on the catalytic properties of self-stabilised digold(i) complexes with supporting ferrocene phosphinonitrile ligands
Bárta, Ondřej; Císařová, Ivana; Schulz, Jiří; Štěpnička, Petr; New Journal of Chemistry 43 (2019) 11258–; doi:10.1039/C9NJ02555C

data_7058511
_publ_section_title
;
 Assessing the influence of phosphine substituents on the catalytic
 properties of self-stabilised digold(i) complexes with supporting
 ferrocene phosphinonitrile ligands
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11258
_journal_paper_doi               10.1039/C9NJ02555C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C17 H22 Au Cl Fe N P'
_chemical_formula_sum            'C17 H22 Au Cl Fe N P'
_chemical_formula_weight         559.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-04-12 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.845(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3726(5)
_cell_length_b                   9.1257(5)
_cell_length_c                   19.3010(11)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.98
_cell_volume                     1820.45(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.315
_exptl_absorpt_coefficient_mu    9.076
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00236(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+1.5427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0262
_refine_ls_wR_factor_ref         0.0266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3945
_reflns_number_total             4180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02555c3.cif
_cod_data_source_block           ob259
_cod_depositor_comments
'Adding full bibliography for 7058510--7058516.cif.'
_cod_database_code               7058511
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.219
_shelx_estimated_absorpt_t_max   0.530
_shelx_res_checksum              5319