Diastereoselective synthesis, structure and reactivity studies of ferrocenyloxazoline gold(i) and gold(ii) complexes.
Holz, Julia; Ayerbe García, Marta; Frey, Wolfgang; Krupp, Felix; Peters, René; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3880–3905; doi:10.1039/c8dt00109j

data_7045494
_publ_section_title
;
 Diastereoselective synthesis, structure and reactivity studies of
 ferrocenyloxazoline gold(i) and gold(ii) complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3880
_journal_page_last               3905
_journal_paper_doi               10.1039/c8dt00109j
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H40 Au2 Fe2 N2 O2, C4 H10 O'
_chemical_formula_sum            'C38 H50 Au2 Fe2 N2 O3'
_chemical_formula_weight         1088.43
_chemical_name_systematic
; 
 'iPrFOMeAu(I)' 
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.348(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.6557(10)
_cell_length_b                   14.9639(8)
_cell_length_c                   6.5471(4)
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      1.76
_cell_volume                     1797.97(18)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16550
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.964
_exptl_absorpt_correction_T_max  0.7961
_exptl_absorpt_correction_T_min  0.2132
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                3882
_reflns_number_total             4468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00109j2.cif
_cod_data_source_block           s2275lm
_cod_depositor_comments
'Adding full bibliography for 7045484--7045498.cif.'
_cod_original_cell_volume        1797.97(17)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7045494