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_4084232
_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            'C31 H40 Au F6 N P Sb'
_chemical_formula_weight         890.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.3140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0128(12)
_cell_length_b                   15.1649(18)
_cell_length_c                   21.632(3)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      3.92
_cell_volume                     3250.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2 v2013.4-1'
_computing_publication_material  'Bruker APEX2 v2013.4-1'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_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         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46819
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.040
_diffrn_reflns_theta_min         3.534
_exptl_absorpt_coefficient_mu    5.445
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5689
_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 0.763. The  
 calculated minimum and maximum transmission
 coefficients (based on crystal size) are 0.409 and 0.772.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.772
_exptl_transmission_factor_min   0.409
_refine_diff_density_max         2.090
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         9478
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.9176P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7980
_reflns_number_total             9478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500670z_si_003.cif
_cod_data_source_block           a28u_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' 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.

'_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_cell_volume        3250.2(7)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4084232
_shelx_estimated_absorpt_t_min   0.409
_shelx_estimated_absorpt_t_max   0.772
_exptl.bruker_absorpt_correction_t_ratio 0.763
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS)'
_shelxl_version_number           2013-2
_shelx_res_checksum              87855
_shelx_hkl_checksum              54539