2-<i>n</i>-Propylthiete sulfone
Gainsford, G.J.; Woolhouse, A.D.; Acta Crystallographica Section C 50 (1994) 606–607; doi:10.1107/S0108270193008947

data_2009621
_publ_section_title
;
 2-<i>n</i>-Propylthiete sulfone
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              606
_journal_page_last               607
_journal_paper_doi               10.1107/S0108270193008947
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C6 H10 O2 S'
_chemical_formula_weight         146.2
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
; Ibers & Hamilton (1974) for non-H atoms and Stewart, Davidson
& Simpson (1965) for H atoms
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.463(3)
_cell_length_b                   7.7459(17)
_cell_length_c                   7.6212(16)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      23
_cell_volume                     735.7(3)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a~1~
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            778
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.35
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       9.5(7)
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.627
_refine_ls_number_parameters     75
_refine_ls_number_reflns         673
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0006|F~o~|^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          673
_reflns_number_total             778
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hl1038.cif
_cod_data_source_block           hl1038_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.0006|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~) + 0.0006|F~o~|^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        753.8(3)
_cod_original_formula_sum        'C6 H10 O2 S1'
_cod_database_code               2009621