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_4084230
_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_formula_sum            'C30 H44 Au F6 N P Sb'
_chemical_formula_weight         882.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3295(6)
_cell_length_b                   19.7638(12)
_cell_length_c                   15.5590(9)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      3.67
_cell_volume                     3176.2(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45816
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    5.570
_exptl_absorpt_correction_T_max  0.7310
_exptl_absorpt_correction_T_min  0.3875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Data were corrected for scaling and absorption effects 
 using the multi-scan technique (SADABS). The ratio of 
 minimum to maximum apparent transmission was 0.762. The 
 calculated minimum and maximum transmission 
 coefficients (based on crystal size) are 0.3875 and 0.7310. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         8.661
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0428P)^2^+13.0919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                8325
_reflns_number_total             9302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500670z_si_003.cif
_cod_data_source_block           a69t_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4084230
_computing_data_scaling          'SADABS V2008/1 (Bruker AXS)'