#------------------------------------------------------------------------------
#$Date: 2023-10-07 03:00:39 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300718.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_2300718
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_absolute_configuration S
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.10
_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   geom
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.789(2)
_cell_length_b                   5.958(2)
_cell_length_c                   12.286(3)
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.4935
_cell_measurement_theta_min      2.395
_cell_volume                     423.8(2)
_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  'VESTA 3.5.7'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Dectris Eiger 2 CdTe 1M'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.999
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35004
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        17.941
_diffrn_reflns_theta_max         34.788
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'Excillum In Metaljet D2 70 kV'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 1817 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         4857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4437
_reflns_number_total             4857
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nb5354sup1.cif
_cod_data_source_block           LAla_eiger
_cod_depositor_comments
'Adding full bibliography for 2300712--2300725.cif.'
_cod_database_code               2300718
_cod_database_fobs_code          2300718
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.992
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
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69674(8) 0.26469(8) 0.40906(4) 0.01683(7) Uani 1 1 d . . . . .
H1A H 0.580859 0.148300 0.395078 0.023(2) Uiso 1 1 calc R . . . .
H1B H 0.691909 0.307365 0.486065 0.027(3) Uiso 1 1 calc R . . . .
H1C H 0.850563 0.206708 0.391219 0.026(2) Uiso 1 1 calc R . . . .
C2 C 0.64520(6) 0.46959(6) 0.33879(3) 0.01110(5) Uani 1 1 d . . . . .
H2 H 0.659461 0.425843 0.260495 0.022(2) Uiso 1 1 calc R . . . .
C3 C 0.39951(6) 0.55621(6) 0.35897(3) 0.01090(5) Uani 1 1 d . . . . .
N1 N 0.81603(6) 0.64965(6) 0.36229(3) 0.01242(5) Uani 1 1 d . . . . .
H1D H 0.961406 0.596119 0.351323 0.032(3) Uiso 1 1 calc R . . . .
H1E H 0.800879 0.694740 0.432693 0.028(3) Uiso 1 1 calc R . . . .
H1F H 0.790333 0.768268 0.317223 0.020(2) Uiso 1 1 calc R . . . .
O1 O 0.23869(5) 0.44398(6) 0.31556(3) 0.01605(5) Uani 1 1 d . . . . .
O2 O 0.37448(6) 0.72777(6) 0.41611(3) 0.01625(6) Uani 1 1 d . . . . .
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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0021 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0044 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 C2 C1 109.72(4) . . ?
N1 C2 C3 110.04(4) . . ?
C1 C2 C3 111.06(3) . . ?
O2 C3 O1 125.79(4) . . ?
O2 C3 C2 118.30(3) . . ?
O1 C3 C2 115.91(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5248(7) . ?
C2 N1 1.4874(6) . ?
C2 C3 1.5332(7) . ?
C3 O2 1.2485(6) . ?
C3 O1 1.2642(5) . ?
