Phenyl[2,4,6-tris(1-methylethyl)phenyl]methanethione and 4-Methoxyphenyl[2,4,6-tris(1-methylethyl)phenyl]methanethione
Fu, Tai Y.; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 53 (1997) 1257–1259; doi:10.1107/S0108270197005246

data_2006487
_publ_section_title
;
 Phenyl[2,4,6-tris(1-methylethyl)phenyl]methanethione and
 4-Methoxyphenyl[2,4,6-tris(1-methylethyl)phenyl]methanethione
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1257
_journal_page_last               1259
_journal_paper_doi               10.1107/S0108270197005246
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C23 H30 O S'
_chemical_formula_sum            'C23 H30 O S'
_chemical_formula_weight         354.55
_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'
_cell_angle_alpha                90
_cell_angle_beta                 96.667(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3360(10)
_cell_length_b                   13.136(2)
_cell_length_c                   14.240(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      38.2
_cell_measurement_theta_min      12.0
_cell_volume                     2106.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4777
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.64
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.20e-5(4)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   2.03
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.00022(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2737
_reflns_number_total             4348
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            fg1319.cif
_cod_data_source_block           1b
_cod_original_cell_volume        2106.2(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H30 O S '
_cod_database_code               2006487