3-(4-Cyanophenyl)-2,2-dimethyl-1-phenylpropane-1-thione
Fu, Tai Y.; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 54 (1998) 496–497; doi:10.1107/S0108270197015904

data_2007168
_publ_section_title
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 3-(4-Cyanophenyl)-2,2-dimethyl-1-phenylpropane-1-thione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              496
_journal_page_last               497
_journal_paper_doi               10.1107/S0108270197015904
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H17 N S'
_chemical_formula_sum            'C18 H17 N S'
_chemical_formula_weight         279.40
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   16.445(12)
_cell_length_c                   7.985(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      5.8
_cell_volume                     3034(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1989)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
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_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
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_diffrn_standards_interval_count 200
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_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            purple
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.00123(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.206
_reflns_number_gt                1485
_reflns_number_total             4429
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fg1388.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
0.00123(F~o~^2^)^2^]' 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^(F~o~^2^) + 0.00123(F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3034(7)
_cod_database_code               2007168