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_7045497
_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         'C42 H38 Au2 Cl2 Fe2 N2 O2, C H2 Cl2'
_chemical_formula_sum            'C43 H38 Au2 Cl4 Fe2 N2 O2'
_chemical_formula_weight         1262.19
_chemical_name_systematic
; 
 'IndFOMeAu(II)Cl' 
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.049(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.339(2)
_cell_length_b                   9.3952(11)
_cell_length_c                   27.543(5)
_cell_measurement_reflns_used    7086
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      63.97
_cell_measurement_theta_min      3.18
_cell_volume                     3953.9(10)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         I\mS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1931
_diffrn_reflns_av_sigmaI/netI    0.2320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32602
_diffrn_reflns_theta_full        63.97
_diffrn_reflns_theta_max         63.97
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.216
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.357
_refine_diff_density_min         -3.013
_refine_diff_density_rms         0.411
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.00112(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         12095
_refine_ls_number_restraints     1160
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+299.9015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                7086
_reflns_number_total             12095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00109j2.cif
_cod_data_source_block           s2341lc1
_cod_depositor_comments
'Adding full bibliography for 7045484--7045498.cif.'
_cod_original_cell_volume        3954.0(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7045497