Sodium and Potassium Triisopropylbenzenethiolates: Influence on Solid-State Structure by Metal and Donor
Ulrich Englich; Scott Chadwick; Karin Ruhlandt-Senge; Inorganic Chemistry 37 (1998) 283–293; doi:10.1021/ic970769l

data_4322611
_publ_section_title
;
 Sodium and Potassium Triisopropylbenzenethiolates: Influence on
 Solid-State Structure by Metal and Donor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              283
_journal_page_last               293
_journal_paper_doi               10.1021/ic970769l
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C106 H178 Na6 O4 S6'
_chemical_formula_weight         1846.90
_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
_cell_angle_alpha                89.8470(10)
_cell_angle_beta                 77.4750(10)
_cell_angle_gamma                70.1890(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4178(3)
_cell_length_b                   17.6498(4)
_cell_length_c                   26.2052(6)
_cell_measurement_reflns_used    5925
_cell_measurement_temperature    150(2)
_cell_volume                     6106.3(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36626
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        No
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         25722
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.194
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+3.1993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1904
_refine_ls_wR_factor_obs         0.1664
_reflns_number_observed          15172
_reflns_number_total             25722
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970769l_2.cif
_cod_data_source_block           ube015
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+3.1993P] 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^)+(0.0762P)^2^+3.1993P] 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               4322611