#------------------------------------------------------------------------------
#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009621
loop_
_publ_author_name
'Gainsford, G.J.'
'Woolhouse, A.D.'
_publ_section_title
;
 2-n-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       ω/2θ
_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/[σ²(Fₒ) + 0.0006|Fₒ|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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .75523(4) .75 .20624(6)
O(1) .69648(10) .59241(19) .18034(15)
C(1) .83801(19) .75 .3999(3)
C(2) .9304(2) .75 .2727(3)
C(3) .88562(16) .75 .1150(3)
C(4) .92161(18) .75 -.0706(3)
C(5) 1.04349(19) .75 -.0885(3)
C(6) 1.0792(3) .75 -.2792(4)
H(1) .8284(14) .649(2) .467(3)
H(2) 1.001(3) .75 .300(3)
H(4) .8951(13) .655(2) -.130(2)
H(5) 1.0715(17) .654(2) -.029(3)
H(61) 1.157(4) .75 -.270(5)
H(62) 1.0534(19) .655(3) -.342(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) S(1) O(1) 116.30(10) yes
O(1) S(1) C(1) 113.90(10) yes
O(1) S(1) C(3) 114.50(10) yes
C(1) S(1) C(3) 78.20(10) yes
S(1) C(1) C(2) 84.9(2) yes
S(1) C(1) H(1) 112.0(10) yes
C(2) C(1) H(1) 117.0(10) yes
H(1) C(1) H(1) 112(2) yes
C(1) C(2) C(3) 105.2(2) yes
C(1) C(2) H(2) 127(2) yes
C(3) C(2) H(2) 128(2) yes
S(1) C(3) C(2) 91.7(2) yes
S(1) C(3) C(4) 130.8(2) yes
C(2) C(3) C(4) 137.5(2) yes
C(3) C(4) C(5) 112.7(2) yes
C(3) C(4) H(4) 111.0(10) yes
C(5) C(4) H(4) 108.0(10) yes
H(4) C(4) H(4) 106(2) yes
C(4) C(5) C(6) 112.1(2) yes
C(4) C(5) H(5) 109.0(10) yes
C(6) C(5) H(5) 111.0(10) yes
H(5) C(5) H(5) 105(2) yes
C(5) C(6) H(61) 103(3) yes
C(5) C(6) H(62) 113.0(10) yes
H(61) C(6) H(62) 112(2) yes
H(62) C(6) H(62) 104(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) O(1) 1.4370(10) yes
S(1) C(1) 1.800(2) yes
S(1) C(3) 1.768(2) yes
C(1) C(2) 1.505(3) yes
C(1) H(1) 0.94(2) yes
C(2) C(3) 1.325(3) yes
C(2) H(2) 0.91(3) yes
C(3) C(4) 1.484(3) yes
C(4) C(5) 1.525(3) yes
C(4) H(4) 0.93(2) yes
C(5) C(6) 1.520(4) yes
C(5) H(5) 0.94(2) yes
C(6) H(61) 0.98(5) yes
C(6) H(62) 0.94(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(1) S(1) C(1) C(2) 111.80(10) yes
C(3) S(1) C(1) C(2) 0 yes
O(1) S(1) C(3) C(4) 69.00(10) yes
C(1) S(1) C(3) C(4) 180 yes
C(1) C(2) C(3) S(1) 0 yes
S(1) C(3) C(4) C(5) 180 yes
C(3) C(4) C(5) C(6) 180 yes
O(1) S(1) C(3) C(2) -111.00(10) yes
C(1) S(1) C(3) C(2) 0 yes
S(1) C(1) C(2) C(3) 0 yes
C(1) C(2) C(3) C(4) 180 yes
C(2) C(3) C(4) C(5) 0 yes
