Iodido(tri-<i>tert</i>-butylphosphane-κ<i>P</i>)gold(I)
Sänger, Inge; Lerner, Hans-Wolfram; Sinke, Tanja; Bolte, Michael; Acta Crystallographica Section E 68 (2012) m708–; doi:10.1107/S1600536812018569

data_2234742
_publ_section_title
;
 Iodido(tri-<i>tert</i>-butylphosphane-\k<i>P</i>)gold(I)
;
_journal_coeditor_code           NG5264
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m708
_journal_paper_doi               10.1107/S1600536812018569
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Au I (C12 H27 P)]'
_chemical_formula_moiety         'C12 H27 Au I P'
_chemical_formula_sum            'C12 H27 Au I P'
_chemical_formula_weight         526.17
_chemical_name_systematic
;
Iodido(tri-<i>tert</i>-butylphosphane-\k<i>P</i>)gold(I)
;
_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                85.325(12)
_cell_angle_beta                 72.840(12)
_cell_angle_gamma                80.411(12)
_cell_formula_units_Z            2
_cell_length_a                   7.8198(11)
_cell_length_b                   8.9417(13)
_cell_length_c                   12.3507(19)
_cell_measurement_reflns_used    39755
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.3
_cell_volume                     813.1(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16028
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.018
_exptl_absorpt_correction_T_max  0.2888
_exptl_absorpt_correction_T_min  0.2286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.296
_refine_diff_density_min         -2.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0492P)^2^+0.9212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                3615
_reflns_number_total             3761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5264.cif
_cod_data_source_block           I
_cod_database_code               2234742
_cod_database_fobs_code          2234742