<i>dl</i>-2,4-Bis(phenylthio)pentan-3-one and <i>dl</i>-2,4-bis(2,6-dimethylphenylthio)pentan-3-one at 173K
Crundwell, Guy; Kessler, Jacqueline; Kaller, Matt; McCoy, Mike; Bayne, Christopher; Hardinger, Steven A.; Kantardjieff, Katherine; Acta Crystallographica Section C 55 (1999) IUC9900088–; doi:10.1107/S010827019909900X

data_2008837
_publ_section_title
;
 <i>dl</i>-2,4-Bis(phenylthio)pentan-3-one and
 <i>dl</i>-2,4-bis(2,6-dimethylphenylthio)pentan-3-one at 173K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900088
_journal_paper_doi               10.1107/S010827019909900X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C17 H18 O S2'
_chemical_formula_sum            'C17 H18 O S2'
_chemical_formula_weight         302.43
_chemical_melting_point          118.5
_chemical_name_systematic
;
 d,l-2,4-bis(phenylthio)-3-pentanone
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1266(19)
_cell_length_b                   8.2451(8)
_cell_length_c                   10.0462(10)
_cell_measurement_reflns_used    2100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      11.84
_cell_volume                     1584.3(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_molecular_graphics    'SHELXL93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area-detector'
_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  0.102
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5986
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.434
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.04(16)
_refine_ls_extinction_coef       0.0039(17)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0710P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                1256
_reflns_number_total             1837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0086.cif
_cod_data_source_block           shd2
_cod_database_code               2008837
_cod_database_fobs_code          2008837