2-(Phenylmethylthio)benzaldehyde
Wong, W.-T.; Lee, S.-M.; Acta Crystallographica Section C 51 (1995) 2137–2139; doi:10.1107/S0108270195005981

data_2004022
_publ_section_title
;
 2-(Phenylmethylthio)benzaldehyde
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2137
_journal_page_last               2139
_journal_paper_doi               10.1107/S0108270195005981
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesis and recrystallization'
_chemical_formula_sum            'C14 H12 O S'
_chemical_formula_weight         228.31
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4250(10)
_cell_length_b                   17.618(2)
_cell_length_c                   12.173(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1154.6(3)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -014
_diffrn_reflns_number            2603
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .243
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .992
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       needle
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         .214
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.912
_refine_ls_hydrogen_treatment
'noref, except the aldehyde H atom which was refined isotropically'
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1640
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         .03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.04F~o~^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .062
_reflns_number_observed          1640
_reflns_number_total             2354
_reflns_observed_criterion       I>3\s(I~o~)
_cod_data_source_file            kh1036.cif
_cod_data_source_block           kh1036a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4F~o~^2^/[\s^2^(F~o~^2^)+0.04F~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 = 4F~o~^2^/[\s^2^(F~o~^2^)+0.04F~o~^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1154.6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004022