Bis[(<i>S</i>)-({-})-α-methylbenzyl]thiourea
Bailey, P. J.; Grant, K. J.; Parsons, S.; Acta Crystallographica Section C 53 (1997) 247–248; doi:10.1107/S010827019601298X

data_2005934
_publ_section_title
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 Bis[(<i>S</i>)-({-})-\a-methylbenzyl]thiourea
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              247
_journal_page_last               248
_journal_paper_doi               10.1107/S010827019601298X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C17 H20 N2 S'
_chemical_formula_sum            'C17 H20 N2 S'
_chemical_formula_weight         284.41
_chemical_name_systematic
;
Bis[(S)-(-)-\a-Methylbenzyl]thiourea
;
_space_group_IT_number           144
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_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.3144(12)
_cell_length_b                   10.3144(12)
_cell_length_c                   13.177(2)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      12.5
_cell_volume                     1214.0(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       '\w-\q scans with width (1.32 + 0.35tan\q)\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
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_refine_ls_abs_structure_details 'Flack (1983)'
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_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1995)'
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_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         -0.044
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0284P)^2^] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0788
_refine_ls_wR_factor_obs         0.0667
_reflns_number_observed          719
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1175.cif
_cod_data_source_block           chigwa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0284P)^2^] 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^) + (0.0284P)^2^] where P =
(Fo^2^ + 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1214.1(3)
_cod_database_code               2005934