Novel Mixed Coordination of N and C Donors to Gold‒Gold Centers
Melgarejo, Doris Y.; Chiarella, Gina M.; Fackler, John P.; Organometallics 30 (2011) 5374–; doi:10.1021/om200556x

data_4065084
_publ_section_title
;
 Novel Mixed Coordination of N and C Donors to Gold--Gold Centers
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5374
_journal_paper_doi               10.1021/om200556x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C31 H35 Au N2 P, F6 P'
_chemical_formula_sum            'C31 H35 Au F6 N2 P2'
_chemical_formula_weight         808.52
_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                92.895(17)
_cell_angle_beta                 95.603(17)
_cell_angle_gamma                92.166(17)
_cell_formula_units_Z            2
_cell_length_a                   8.594(8)
_cell_length_b                   12.966(12)
_cell_length_c                   14.062(14)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.20
_cell_volume                     1556(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SMART (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.1192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13076
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    4.890
_exptl_absorpt_correction_T_max  0.7921
_exptl_absorpt_correction_T_min  0.4413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.081
_refine_diff_density_min         -2.321
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5449
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                3530
_reflns_number_total             5449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200556x_si_001.cif
_cod_data_source_block           4_Au_Form_Ylid_d16-p1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065084