Organometallic Fragments Coordinated to a Multiisocyanide Ligand and Their Physical Properties
Jong Hyub Paek; Kyu Ho Song; Il Jung; Sang Ook Kang; Jaejung Ko; Inorganic Chemistry 46 (2007) 2787–2796; doi:10.1021/ic0620900

data_4307612
_publ_section_title
;
Organometallic Fragments Coordinated to a Multiisocyanide Ligand and Their
Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2787
_journal_page_last               2796
_journal_paper_doi               10.1021/ic0620900
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C51 H51 Au3 Cl3 N3'
_chemical_formula_sum            'C51 H51 Au3 Cl3 N3'
_chemical_formula_weight         1403.20
_chemical_name_common            TrisAuCl
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.370(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.5803(13)
_cell_length_b                   18.6604(12)
_cell_length_c                   30.452(2)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    230.5
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.39
_cell_volume                     12372.3(13)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1486
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            40930
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    7.256
_exptl_absorpt_correction_T_max  0.1884
_exptl_absorpt_correction_T_min  0.0854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.000041(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         15417
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.713
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                4636
_reflns_number_total             15417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620900si20061102_035258_3.cif
_cod_data_source_block           comp9
_cod_database_code               4307612