#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:00:39 +0200 (Sat 07 de Oct de 2023) $
#$Revision: 286841 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/07/2300722.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_2300722
loop_
_publ_author_name
'Ruth, Paul Niklas'
'Graw, Nico'
'Ernemann, Tobias'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Indium Kα radiation from a MetalJet X-ray source: comparison
 of the Eiger2 CdTe and Photon III detectors.
;
_journal_issue                   'Pt 5'
_journal_name_full               'Journal of applied crystallography'
_journal_page_first              1322
_journal_page_last               1329
_journal_paper_doi               10.1107/S1600576723007215
_journal_volume                  56
_journal_year                    2023
_chemical_formula_moiety         'C11 H10 O2 S'
_chemical_formula_sum            'C11 H10 O2 S'
_chemical_formula_weight         206.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           'XHARPY 0.2.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.850(2)
_cell_length_b                   8.924(2)
_cell_length_c                   18.321(3)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.5675
_cell_measurement_theta_min      2.3015
_cell_volume                     956.5(4)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_molecular_graphics    'VESTA 3.5.7'
_computing_publication_material  'xHARPY 0.2.0'
_computing_structure_refinement  'xHARPY 0.2.0'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           InK\a
_diffrn_radiation_wavelength     0.5134
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 1.0
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            171281
_diffrn_reflns_point_group_measured_fraction_full 1.0
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        17.941
_diffrn_reflns_theta_max         34.793
_diffrn_reflns_theta_min         1.606
_diffrn_source                   'Excillum In Metaljet D2 70 kV'
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       spheroid
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.312
_refine_diff_density_max         0.1134
_refine_diff_density_min         -0.2098
_refine_diff_density_rms         0.0262
_refine_ls_abs_structure_details
;
 Flack x determined using 4270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         10873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0116
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[σ²(Fo²)]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0167
_refine_ls_wR_factor_ref         0.0168
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.0
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                10084
_reflns_number_total             10873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nb5354sup1.cif
_cod_data_source_block           Ylid_HAR_In_Photon
_cod_depositor_comments
'Adding full bibliography for 2300712--2300725.cif.'
_cod_database_code               2300722
_cod_database_fobs_code          2300722
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
S1 S 0.188556(6) 0.686795(4) 0.2594816(19) 0.015755(7) Uani 1.0 1
O1 O 0.15456(2) 0.410650(12) 0.370442(6) 0.02153(2) Uani 1.0 1
O2 O 0.675308(19) 0.804785(11) 0.321924(6) 0.020688(19) Uani 1.0 1
C1 C 0.34829(3) 0.67829(2) 0.175945(9) 0.02429(3) Uani 1.0 1
H1A H 0.3626(5) 0.5598(3) 0.16257(14) 0.0457(8) Uani 1.0 1
H1B H 0.5140(5) 0.7292(3) 0.18451(15) 0.0424(8) Uani 1.0 1
H1C H 0.2499(6) 0.7366(3) 0.13540(14) 0.0539(9) Uani 1.0 1
C2 C 0.17284(3) 0.885340(16) 0.270986(9) 0.01998(2) Uani 1.0 1
H2A H 0.0805(5) 0.9043(3) 0.32157(15) 0.0426(7) Uani 1.0 1
H2B H 0.0734(5) 0.9269(3) 0.22476(15) 0.0413(8) Uani 1.0 1
H2C H 0.3437(5) 0.9296(3) 0.27223(16) 0.0452(7) Uani 1.0 1
C3 C 0.36660(2) 0.626058(16) 0.327248(8) 0.01603(2) Uani 1.0 1
C4 C 0.31133(3) 0.501955(14) 0.374337(7) 0.01617(2) Uani 1.0 1
C5 C 0.49364(3) 0.502182(16) 0.432231(8) 0.01679(2) Uani 1.0 1
C6 C 0.51726(3) 0.411966(17) 0.493099(9) 0.02104(3) Uani 1.0 1
H6 H 0.3942(5) 0.3231(3) 0.50485(14) 0.0409(7) Uani 1.0 1
C7 C 0.70481(3) 0.438080(18) 0.539047(9) 0.02340(3) Uani 1.0 1
H7 H 0.7279(5) 0.3676(3) 0.58739(13) 0.0421(7) Uani 1.0 1
C8 C 0.86210(3) 0.551065(18) 0.523465(9) 0.02300(3) Uani 1.0 1
H8 H 1.0079(4) 0.5678(3) 0.55978(15) 0.0430(8) Uani 1.0 1
C9 C 0.83593(3) 0.642676(17) 0.461901(8) 0.02009(3) Uani 1.0 1
H9 H 0.9581(4) 0.7314(3) 0.44991(14) 0.0366(7) Uani 1.0 1
C10 C 0.65015(2) 0.616087(15) 0.417199(8) 0.01646(2) Uani 1.0 1
C11 C 0.57463(2) 0.697567(15) 0.349685(8) 0.01581(2) Uani 1.0 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0008 0.0008 'HAR in XHARPy 0.2.0'
H H 0.0000 0.0000 'HAR in XHARPy 0.2.0'
O O 0.0044 0.0030 'HAR in XHARPy 0.2.0'
S S 0.0703 0.0642 'HAR in XHARPy 0.2.0'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 S1 C2 105.082(9) . .
C3 S1 C1 106.79(2) . .
C2 S1 C1 99.748(8) . .
S1 C1 H1A 105.85(15) . .
S1 C1 H1B 108.96(15) . .
H1A C1 H1B 111.8(2) . .
S1 C1 H1C 106.86(16) . .
H1A C1 H1C 110.8(2) . .
H1B C1 H1C 112.2(2) . .
S1 C2 H2A 106.33(13) . .
S1 C2 H2B 105.84(13) . .
H2A C2 H2B 110.10(20) . .
S1 C2 H2C 108.60(14) . .
H2A C2 H2C 112.8(2) . .
H2B C2 H2C 112.7(2) . .
C11 C3 C4 111.152(14) . .
C11 C3 S1 125.751(16) . .
C4 C3 S1 122.829(16) . .
O1 C4 C3 129.976(15) . .
O1 C4 C5 124.821(17) . .
C3 C4 C5 105.195(16) . .
C6 C5 C10 121.190(17) . .
C6 C5 C4 129.713(16) . .
C10 C5 C4 109.088(18) . .
C5 C6 C7 117.752(17) . .
C5 C6 H6 121.07(13) . .
C7 C6 H6 121.18(14) . .
C8 C7 C6 120.896(19) . .
C8 C7 H7 119.98(14) . .
C6 C7 H7 119.13(14) . .
C7 C8 C9 120.961(18) . .
C7 C8 H8 119.30(13) . .
C9 C8 H8 119.74(13) . .
C10 C9 C8 117.575(16) . .
C10 C9 H9 121.44(14) . .
C8 C9 H9 120.98(14) . .
C9 C10 C5 121.621(18) . .
C9 C10 C11 129.555(15) . .
C5 C10 C11 108.802(18) . .
O2 C11 C3 129.211(15) . .
O2 C11 C10 125.097(18) . .
C3 C11 C10 105.684(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.7088(3) .
S1 C2 1.7867(4) .
S1 C1 1.7948(3) .
O1 C4 1.2289(3) .
O2 C11 1.2333(3) .
C1 H1A 1.088(2) .
C1 H1B 1.082(3) .
C1 H1C 1.074(3) .
C2 H2A 1.086(3) .
C2 H2B 1.092(3) .
C2 H2C 1.075(3) .
C3 C11 1.4343(4) .
C3 C4 1.4406(3) .
C4 C5 1.5042(3) .
C5 C6 1.3823(3) .
C5 C10 1.3955(3) .
C6 C7 1.4024(4) .
C6 H6 1.093(2) .
C7 C8 1.3946(4) .
C7 H7 1.095(2) .
C8 C9 1.4014(3) .
C8 H8 1.092(2) .
C9 C10 1.3814(4) .
C9 H9 1.089(2) .
C10 C11 1.5013(3) .
