#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:00:39 +0200 (Sat 07 de Oct de 2023) $
#$Revision: 286841 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/07/2300720.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_2300720
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                   5.854(2)
_cell_length_b                   8.929(2)
_cell_length_c                   18.328(3)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      38.46
_cell_measurement_theta_min      2.5125
_cell_volume                     958.0(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 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            142991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         38.57
_diffrn_reflns_theta_min         2.002
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.43
_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         0.0768
_refine_diff_density_min         -0.1940
_refine_diff_density_rms         0.0221
_refine_ls_abs_structure_details
;
 Flack x determined using 4148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         10713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0095
_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          0.0124
_refine_ls_wR_factor_ref         0.0125
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                9920
_reflns_number_total             10713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nb5354sup1.cif
_cod_data_source_block           Ylid_HAR_Ag_Photon
_cod_depositor_comments
'Adding full bibliography for 2300712--2300725.cif.'
_cod_database_code               2300720
_cod_database_fobs_code          2300720
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 0.188599(5) 0.686693(3) 0.2594818(14) 0.016159(5) Uani 1.0 1
O1 O 0.154535(15) 0.410652(9) 0.370459(5) 0.021986(16) Uani 1.0 1
O2 O 0.675148(14) 0.804714(9) 0.321955(4) 0.021080(15) Uani 1.0 1
C1 C 0.34837(3) 0.678344(16) 0.175956(7) 0.02475(2) Uani 1.0 1
H1A H 0.3637(4) 0.56041(19) 0.16188(10) 0.0472(6) Uani 1.0 1
H1B H 0.5144(3) 0.7308(2) 0.18476(11) 0.0441(6) Uani 1.0 1
H1C H 0.2480(4) 0.7373(2) 0.13528(10) 0.0515(6) Uani 1.0 1
C2 C 0.17271(2) 0.885185(12) 0.270975(7) 0.020434(19) Uani 1.0 1
H2A H 0.0791(4) 0.9044(2) 0.32134(11) 0.0456(5) Uani 1.0 1
H2B H 0.0727(3) 0.92573(20) 0.22441(11) 0.0417(6) Uani 1.0 1
H2C H 0.3446(4) 0.9302(2) 0.27218(11) 0.0466(5) Uani 1.0 1
C3 C 0.366551(18) 0.626005(12) 0.327255(6) 0.016372(17) Uani 1.0 1
C4 C 0.311275(19) 0.501944(11) 0.374370(5) 0.016528(16) Uani 1.0 1
C5 C 0.493568(19) 0.502193(12) 0.432246(6) 0.017152(18) Uani 1.0 1
C6 C 0.51722(2) 0.411943(13) 0.493102(6) 0.02144(2) Uani 1.0 1
H6 H 0.3947(3) 0.32354(18) 0.50502(10) 0.0419(5) Uani 1.0 1
C7 C 0.70475(2) 0.438071(14) 0.539017(6) 0.02392(2) Uani 1.0 1
H7 H 0.7275(3) 0.3675(2) 0.58727(9) 0.0449(5) Uani 1.0 1
C8 C 0.86193(2) 0.551048(14) 0.523454(7) 0.02347(2) Uani 1.0 1
H8 H 1.0073(3) 0.56718(19) 0.55968(10) 0.0451(6) Uani 1.0 1
C9 C 0.83569(2) 0.642634(13) 0.461896(6) 0.020452(20) Uani 1.0 1
H9 H 0.9568(3) 0.73165(20) 0.44991(10) 0.0383(5) Uani 1.0 1
C10 C 0.650059(18) 0.616113(12) 0.417180(6) 0.016789(17) Uani 1.0 1
C11 C 0.574503(17) 0.697481(12) 0.349700(6) 0.016144(16) 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 0.0015 0.0009 'HAR in XHARPy 0.2.0'
H H 0.0000 0.0000 'HAR in XHARPy 0.2.0'
O O 0.0056 0.0036 'HAR in XHARPy 0.2.0'
S S 0.0826 0.0763 '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 105.096(8) . .
C3 S1 C1 106.796(20) . .
C2 S1 C1 99.717(6) . .
S1 C1 H1A 106.59(11) . .
S1 C1 H1B 108.67(11) . .
H1A C1 H1B 112.14(15) . .
S1 C1 H1C 106.46(12) . .
H1A C1 H1C 110.58(14) . .
H1B C1 H1C 112.07(16) . .
S1 C2 H2A 106.42(10) . .
S1 C2 H2B 105.28(9) . .
H2A C2 H2B 109.85(14) . .
S1 C2 H2C 108.79(10) . .
H2A C2 H2C 113.09(15) . .
H2B C2 H2C 112.90(15) . .
C11 C3 C4 111.135(12) . .
C11 C3 S1 125.764(15) . .
C4 C3 S1 122.833(15) . .
O1 C4 C3 129.955(12) . .
O1 C4 C5 124.848(15) . .
C3 C4 C5 105.189(14) . .
C6 C5 C10 121.214(14) . .
C6 C5 C4 129.695(13) . .
C10 C5 C4 109.083(17) . .
C5 C6 C7 117.727(14) . .
C5 C6 H6 121.22(10) . .
C7 C6 H6 121.06(10) . .
C8 C7 C6 120.920(16) . .
C8 C7 H7 120.11(10) . .
C6 C7 H7 118.97(10) . .
C7 C8 C9 120.943(15) . .
C7 C8 H8 119.11(9) . .
C9 C8 H8 119.95(9) . .
C10 C9 C8 117.620(14) . .
C10 C9 H9 121.22(10) . .
C8 C9 H9 121.16(10) . .
C9 C10 C5 121.571(16) . .
C9 C10 C11 129.612(12) . .
C5 C10 C11 108.795(16) . .
O2 C11 C3 129.209(13) . .
O2 C11 C10 125.062(15) . .
C3 C11 C10 105.721(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.7093(3) .
S1 C2 1.7872(4) .
S1 C1 1.7955(3) .
O1 C4 1.2294(3) .
O2 C11 1.2339(2) .
C1 H1A 1.0879(17) .
C1 H1B 1.0907(20) .
C1 H1C 1.0856(19) .
C2 H2A 1.0871(19) .
C2 H2B 1.0965(19) .
C2 H2C 1.084(2) .
C3 C11 1.4347(4) .
C3 C4 1.4413(3) .
C4 C5 1.5047(3) .
C5 C6 1.3830(2) .
C5 C10 1.3965(3) .
C6 C7 1.4028(4) .
C6 H6 1.0889(18) .
C7 C8 1.3948(3) .
C7 H7 1.0941(16) .
C8 C9 1.4019(2) .
C8 H8 1.0890(17) .
C9 C10 1.3815(3) .
C9 H9 1.0876(17) .
C10 C11 1.5010(2) .
