#------------------------------------------------------------------------------
#$Date: 2023-10-07 03:00:39 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300721.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_2300721
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                   5.860(2)
_cell_length_b                   8.933(2)
_cell_length_c                   18.341(3)
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.222
_cell_measurement_theta_min      2.2975
_cell_volume                     960.1(4)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.40B'
_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            'Dectris Eiger 2 CdTe 1M'
_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  0.024
_diffrn_reflns_av_unetI/netI     0.0082
_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            178941
_diffrn_reflns_point_group_measured_fraction_full 1.0
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        17.941
_diffrn_reflns_theta_max         34.834
_diffrn_reflns_theta_min         1.604
_diffrn_source                   'Excillum In Metaljet D2 70 kV'
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_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         0.0886
_refine_diff_density_min         -0.1209
_refine_diff_density_rms         0.0139
_refine_ls_abs_structure_details
;
 Flack x determined using 4275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.009
_refine_ls_R_factor_gt           0.0079
_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         0.0124
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    1.0
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10109
_reflns_number_total             11000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nb5354sup1.cif
_cod_data_source_block           Ylid_HAR_In_Eiger
_cod_depositor_comments
'Adding full bibliography for 2300712--2300725.cif.'
_cod_database_code               2300721
_cod_database_fobs_code          2300721
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 0.188582(4) 0.686756(3) 0.2594823(13) 0.018952(5) Uani 1.0 1
O1 O 0.154550(14) 0.410643(8) 0.370430(4) 0.024833(15) Uani 1.0 1
O2 O 0.675197(13) 0.804744(8) 0.321936(4) 0.023896(14) Uani 1.0 1
C1 C 0.34835(2) 0.678365(14) 0.175936(6) 0.02759(2) Uani 1.0 1
H1A H 0.3635(4) 0.56044(18) 0.16206(10) 0.0488(6) Uani 1.0 1
H1B H 0.5142(3) 0.7296(2) 0.18478(11) 0.0471(5) Uani 1.0 1
H1C H 0.2477(4) 0.7374(2) 0.13520(9) 0.0539(6) Uani 1.0 1
C2 C 0.17278(2) 0.885247(11) 0.270985(6) 0.023240(18) Uani 1.0 1
H2A H 0.0808(3) 0.9043(2) 0.32167(10) 0.0471(5) Uani 1.0 1
H2B H 0.0742(3) 0.92613(20) 0.22460(10) 0.0454(5) Uani 1.0 1
H2C H 0.3443(3) 0.9302(2) 0.27230(11) 0.0468(5) Uani 1.0 1
C3 C 0.366561(17) 0.626058(11) 0.327240(5) 0.019231(16) Uani 1.0 1
C4 C 0.311237(18) 0.501962(10) 0.374347(5) 0.019346(15) Uani 1.0 1
C5 C 0.493598(18) 0.502202(11) 0.432233(5) 0.019976(17) Uani 1.0 1
C6 C 0.51726(2) 0.411937(12) 0.493094(6) 0.024292(20) Uani 1.0 1
H6 H 0.3953(3) 0.32278(19) 0.50472(10) 0.0440(5) Uani 1.0 1
C7 C 0.70465(2) 0.438054(12) 0.539027(6) 0.02669(2) Uani 1.0 1
H7 H 0.7280(3) 0.3682(2) 0.58711(9) 0.0487(5) Uani 1.0 1
C8 C 0.86200(2) 0.551082(13) 0.523436(6) 0.02625(2) Uani 1.0 1
H8 H 1.0086(3) 0.5675(2) 0.55937(10) 0.0465(5) Uani 1.0 1
C9 C 0.835799(19) 0.642663(12) 0.461898(6) 0.023281(18) Uani 1.0 1
H9 H 0.9571(3) 0.73230(20) 0.45007(10) 0.0403(5) Uani 1.0 1
C10 C 0.650157(17) 0.616117(11) 0.417185(5) 0.019616(16) Uani 1.0 1
C11 C 0.574558(17) 0.697539(11) 0.349698(5) 0.018989(15) 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 105.081(8) . .
C3 S1 C1 106.772(20) . .
C2 S1 C1 99.726(6) . .
S1 C1 H1A 106.40(10) . .
S1 C1 H1B 108.74(11) . .
H1A C1 H1B 111.73(15) . .
S1 C1 H1C 106.44(11) . .
H1A C1 H1C 110.67(14) . .
H1B C1 H1C 112.52(16) . .
S1 C2 H2A 106.33(10) . .
S1 C2 H2B 105.50(10) . .
H2A C2 H2B 110.59(15) . .
S1 C2 H2C 108.80(10) . .
H2A C2 H2C 112.53(15) . .
H2B C2 H2C 112.62(15) . .
C11 C3 C4 111.139(12) . .
C11 C3 S1 125.790(14) . .
C4 C3 S1 122.802(15) . .
O1 C4 C3 129.967(12) . .
O1 C4 C5 124.857(15) . .
C3 C4 C5 105.167(14) . .
C6 C5 C10 121.179(14) . .
C6 C5 C4 129.694(12) . .
C10 C5 C4 109.119(16) . .
C5 C6 C7 117.752(13) . .
C5 C6 H6 121.16(10) . .
C7 C6 H6 121.09(10) . .
C8 C7 C6 120.910(16) . .
C8 C7 H7 119.80(10) . .
C6 C7 H7 119.28(10) . .
C7 C8 C9 120.937(15) . .
C7 C8 H8 119.49(9) . .
C9 C8 H8 119.57(9) . .
C10 C9 C8 117.606(13) . .
C10 C9 H9 121.32(10) . .
C8 C9 H9 121.07(10) . .
C9 C10 C5 121.611(15) . .
C9 C10 C11 129.607(11) . .
C5 C10 C11 108.760(15) . .
O2 C11 C3 129.193(12) . .
O2 C11 C10 125.061(15) . .
C3 C11 C10 105.740(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.7106(3) .
S1 C2 1.7880(4) .
S1 C1 1.7973(3) .
O1 C4 1.2303(3) .
O2 C11 1.2346(2) .
C1 H1A 1.0874(16) .
C1 H1B 1.0864(19) .
C1 H1C 1.0882(18) .
C2 H2A 1.0880(18) .
C2 H2B 1.0912(19) .
C2 H2C 1.0823(19) .
C3 C11 1.4363(4) .
C3 C4 1.4424(2) .
C4 C5 1.5064(3) .
C5 C6 1.3840(2) .
C5 C10 1.3976(3) .
C6 C7 1.4036(3) .
C6 H6 1.0910(18) .
C7 C8 1.3969(3) .
C7 H7 1.0890(16) .
C8 C9 1.4024(2) .
C8 H8 1.0924(17) .
C9 C10 1.3828(3) .
C9 H9 1.0926(17) .
C10 C11 1.5025(2) .
