Octakis(3,5-dimethylphenylthio)naphthalene
Downing, G. A.; MacNicol, D. D.; Mallinson, P. R.; Milligan, P. K.; Acta Crystallographica Section C 52 (1996) 2887–2889; doi:10.1107/S0108270196007299

data_2005559
_publ_section_title
;
 Octakis(3,5-dimethylphenylthio)naphthalene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2887
_journal_page_last               2889
_journal_paper_doi               10.1107/S0108270196007299
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C74 H72 S8'
_chemical_formula_weight         1217.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV,
Tables 2.2B and 2.3.1)
;
_cell_angle_alpha                80.993(5)
_cell_angle_beta                 87.729(4)
_cell_angle_gamma                74.382(5)
_cell_formula_units_Z            2
_cell_length_a                   13.907(1)
_cell_length_b                   14.476(1)
_cell_length_c                   17.174(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     3288.7(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1995)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985) in CRYSTAN'
_computing_molecular_graphics    CRYSTAN
_computing_publication_material  CRYSTAN
_computing_structure_refinement  CRYSTAN
_computing_structure_solution    CRYSTAN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16150
_diffrn_reflns_theta_max         25.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     808
_refine_ls_number_reflns         6507
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.47
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/[\s^2^(F^2^) + 0.001F^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          6507
_reflns_number_total             10223
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ab1379.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^/[\s^2^(F^2^) +
0.001F^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^/[\s^2^(F^2^) + 0.001F^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3288.7(3)
_cod_database_code               2005559