Indium <i>K</i>α radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation.
Graw, Nico; Ruth, Paul Niklas; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar; Journal of applied crystallography 56 (2023) 1315–1321; doi:10.1107/S1600576723007203

data_2300711
_publ_section_title
;
 Indium <i>K</i>&#x3b1; radiation from a MetalJet X-ray source: the long
 way to a successful charge-density investigation.
;
_journal_coeditor_code           NB5353
_journal_issue                   'Pt 5'
_journal_name_full               'Journal of applied crystallography'
_journal_page_first              1315
_journal_page_last               1321
_journal_paper_doi               10.1107/S1600576723007203
_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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '27-Jun-23 T10:27:43-00:00'
_audit_creation_method           'XD routine XDCIF'
_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_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_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       '\f and \w 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         0.068
_refine_diff_density_min         -0.113
_refine_diff_density_rms         0.015
_refine_ls_abs_structure_details
;
 Flack x determined using 4274 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   1.15
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01
_refine_ls_R_factor_gt           0.01
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.014
_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 > 2\s(I)'
_cod_data_source_file            nb5353sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2300711.cif.'
_cod_database_code               2300711