Structure and Dynamic Behavior of Phosphine Gold(I)-Coordinated Enamines: Characterization of α-Metalated Iminium Ions
Sriram, Madhavi; Zhu, Yuyang; Camp, Andrew M.; Day, Cynthia S.; Jones, Amanda C.; Organometallics 33 (2014) 4157–; doi:10.1021/om500670z

data_4084229
_publ_section_title
;
 Structure and Dynamic Behavior of Phosphine Gold(I)-Coordinated Enamines:
 Characterization of \a-Metalated Iminium Ions
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4157
_journal_paper_doi               10.1021/om500670z
_journal_volume                  33
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C33 H46 Au F6 N P Sb'
_chemical_formula_weight         920.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6156(15)
_cell_length_b                   14.969(2)
_cell_length_c                   22.146(3)
_cell_measurement_reflns_used    8068
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      3.63
_cell_volume                     3519.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Bruker APEX2'
_computing_structure_solution    'Bruker APEX2'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49959
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    5.032
_exptl_absorpt_correction_T_max  0.8241
_exptl_absorpt_correction_T_min  0.5835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for absorption effects using the 
 multi-scan technique (SADABS). The ratio of minimum
 to maximum apparent transmission was 0.738.  The
 calculated minimum and maximum transmission
 coefficients (based on crystal size) are 0.584 and 0.824. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
; 
 'Flack H D (1983), Acta Cryst. A39, 876-881'
  Flack x = -.015(5)
         =  -0.016(3) from 3265 selected quotients (Parsons' method)
  Hooft y = -0.024(4)
;
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                8390
_reflns_number_total             9861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500670z_si_003.cif
_cod_data_source_block           a84t_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4084228--4084232.cif.
;
_cod_original_cell_volume        3519.2(9)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4084229