<i>cyclo</i>-Hexakis[(2,4,6-triisopropylthiophenolato-<i>S</i>:<i>S</i>)gold(I)] Diethyl Ether Solvate
LeBlanc, Daren J.; Lock, Colin J.L.; Acta Crystallographica Section C 53 (1997) 1765–1768; doi:10.1107/S010827019700930X

data_2006792
_publ_section_title
;<i>cyclo</i>-Hexakis[(2,4,6-triisopropylthiophenolato-<i>S</i>:<i>S</i>)gold(I)]
 Diethyl Ether Solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1765
_journal_page_last               1768
_journal_paper_doi               10.1107/S010827019700930X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Au6 S6 (C15 H23)6] , C4 H10 O'
_chemical_formula_moiety         'C90 H138 Au6 S6,C4 H10 O1'
_chemical_formula_structural     '(C15 H23 S1 Au1)6 (C4 H10 O1)1'
_chemical_formula_sum            'C94 H148 Au6 O S6'
_chemical_formula_weight         2668.28
_chemical_name_systematic
;
Hexa[2,4,6-tri(isopropyl)thiophenolatogold(I)] Diethyl Ether Solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'SHELXTL (Sheldrick, 1994)'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.08500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.20870(10)
_cell_length_b                   20.3168(3)
_cell_length_c                   19.8322(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.48
_cell_volume                     5376.89(10)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '0.3\% rotations on \f or \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42693
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    8.310
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type
;
empirical from redundant measurements (SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      1.78(3)
_exptl_crystal_density_method    'suspension in CCl~4~/CH~2~I~2~'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.173
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.173
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_obs          .0533
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1049
_refine_ls_wR_factor_obs         .0900
_reflns_number_observed          6000
_reflns_number_total             10760
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1278.cif
_cod_data_source_block           FG1278
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0400P)^2^] 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^)+(0.0400P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5376.89(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006792