Solid-State and Dynamic Solution Behavior of a Cationic, Two-Coordinate Gold(I) π-Allene Complex
Brown, Timothy J.; Sugie, Atsushi; Dickens, Marina G.; Widenhoefer, Ross A.; Organometallics 29 (2010) 4207–; doi:10.1021/om100688t

data_4066881
_publ_section_title
;
 Solid-State and Dynamic Solution Behavior of a Cationic, Two-Coordinate
 Gold(I) \p-Allene Complex
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4207
_journal_paper_doi               10.1021/om100688t
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         '2(C25 H35 Au P), 2(F6 Sb), C H2 Cl2)'
_chemical_formula_sum            'C51 H72 Au2 Cl2 F12 P2 Sb2'
_chemical_formula_weight         1683.39
_chemical_name_common            Allene1
_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                98.452(8)
_cell_angle_beta                 94.196(8)
_cell_angle_gamma                96.769(8)
_cell_formula_units_Z            1
_cell_length_a                   7.8865(11)
_cell_length_b                   11.4932(16)
_cell_length_c                   16.466(2)
_cell_measurement_reflns_used    8140
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.98
_cell_volume                     1459.8(3)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex II 2.0 Rev.2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.12A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       \w
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20096
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    6.142
_exptl_absorpt_correction_T_max  0.5787
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.144
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4741
_reflns_number_total             5510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100688t_si_001.cif
_cod_data_source_block           md130x
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4066881