X-ray Crystallographic Studies of the Products of Oxidative Additions of Iodine to Cyclic Trinuclear Gold(I) Complexes: Directional Effects for Au-I...I-Au Interactions
Jess C. Vickery; Alan L. Balch; Inorganic Chemistry 36 (1997) 5978–5983; doi:10.1021/ic970612t

data_4323726
_publ_section_title
;
 X-ray Crystallographic Studies of the Products of Oxidative Additions of
 Iodine to Cyclic Trinuclear Gold(I) Complexes: Directional Effects for
 Au-I...I-Au Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5978
_journal_page_last               5983
_journal_paper_doi               10.1021/ic970612t
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C10 H20 Au3 Cl2 I6 N3 O3'
_chemical_formula_weight         1653.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.762(4)
_cell_length_b                   8.723(3)
_cell_length_c                   22.278(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     2867.6(15)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL V.5.03 (Sheldrick, 1994) XP'
_computing_publication_material  'SHELXTL V.5.03 (Sheldrick, 1994) XCIF'
_computing_structure_refinement  'SHELXTL V.5.03 (Sheldrick, 1994) XL'
_computing_structure_solution    'SHELXTL V.5.03 (Sheldrick, 1994) XS'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens R3m/v'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7269
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        'No Decay'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    21.972
_exptl_absorpt_correction_T_max  0.69201
_exptl_absorpt_correction_T_min  0.37610
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            'Deep Red'
_exptl_crystal_density_diffrn    3.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    N/A
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.905
_refine_diff_density_min         -3.367
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_obs          0.0549
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+11.1179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1365
_refine_ls_wR_factor_obs         0.1136
_reflns_number_observed          4441
_reflns_number_total             6592
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970612t_3.cif
_cod_data_source_block           jv09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+11.1179P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+11.1179P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323726