An Unprecedented Phosphinamidic Gold(III) Metallocycle: Synthesis via Tin(IV) Precursors, Structure, and Multicomponent Catalysis
Oña-Burgos, Pascual; Fernández, Ignacio; Roces, Laura; Torre Fernández, Laura; García-Granda, Santiago; López Ortiz, Fernando; Organometallics 28 (2009) 1739–; doi:10.1021/om801137y

data_4068866
_publ_section_title
;
 An Unprecedented Phosphinamidic Gold(III) Metallocycle: Synthesis via
 Tin(IV) Precursors, Structure, and Multicomponent Catalysis
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1739
_journal_paper_doi               10.1021/om801137y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C20 H29 Cl N O P Sn'
_chemical_formula_sum            'C20 H29 Cl N O P Sn'
_chemical_formula_weight         484.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.620(3)
_cell_angle_beta                 102.16(2)
_cell_angle_gamma                115.10(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1690(10)
_cell_length_b                   9.787(4)
_cell_length_c                   14.324(5)
_cell_measurement_reflns_used    6172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3873
_cell_measurement_theta_min      2.3556
_cell_volume                     1107.1(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altamore et al, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16555
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'XABS2 (Parkin et al., 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                5035
_reflns_number_total             7246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801137y_si_002.cif
_cod_data_source_block           e359
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1107.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068866