Fromm's methylphenyldithiodimethylketuret
John S. Davidson; Steven J. Rettig; James Trotter; Acta Crystallographica Section C 55 (1999) 434–436; doi:10.1107/S0108270198013432

data_2008254
_publ_section_title
;
 Fromm's methylphenyldithiodimethylketuret
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              434
_journal_page_last               436
_journal_paper_doi               10.1107/S0108270198013432
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C12 H15 N3 S2'
_chemical_formula_weight         265.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                87.403(8)
_cell_angle_beta                 89.625(4)
_cell_angle_gamma                67.3872(11)
_cell_formula_units_Z            4
_cell_length_a                   9.871(2)
_cell_length_b                   11.044(2)
_cell_length_c                   13.117(3)
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    180
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1318.6(5)
_computing_cell_refinement       d*TREK
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 1997a)'
_computing_data_reduction        d*TREK
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997b)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 0.085
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12370
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type
;
multi-scan (d*TREK, MSC, 1996-1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         '1.00 e\%A^3^ (0.8\%A from H10, bonded to C6)'
_refine_diff_density_min         '-0.90 e\%A^3^ (0.4\%A from H8, bonded to C6)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.0050
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0768
_refine_ls_wR_factor_obs         0.077
_reflns_number_gt                2257
_reflns_number_total             5927
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fr1159.cif
_cod_data_source_block           keturet
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1318.6(4)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H15 N3 S2 '
_cod_database_code               2008254