A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function
Gallo, Gianpiero; Terban, Maxwell W.; Moudrakovski, Igor; Huber, Tatjana; Etter, Martin; Ernst, Martin; Hinrichsen, Bernd; Dinnebier, Robert E.; Acta Crystallographica Section B 77 (2021) 986–995; doi:10.1107/S2052520621010088

data_2108891
_publ_section_title
;
 A previously unknown cyclic alkanolamine and molecular ranking using the
 pair distribution function
;
_journal_coeditor_code           YB5032SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              986
_journal_page_last               995
_journal_paper_doi               10.1107/S2052520621010088
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         ' C6 H12 N3 O3 '
_chemical_formula_sum            'C6 H12 N3 O3'
_chemical_formula_weight         174.19
_chemical_name_common            'glycolaldehyde ammonia'
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      40
_symmetry_space_group_name_H-M   'A m a 2'
_audit_creation_method           TOPAS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1054(2)
_cell_length_b                   13.5537(2)
_cell_length_c                   5.20741(8)
_cell_measurement_temperature    298
_cell_volume                     854.40(2)
_diffrn_ambient_temperature      298
_diffrn_detector
; 
 multi MYTHEN II (Dectris)   
;
_diffrn_detector_type            'multi MYTHEN II (Dectris)'
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_source_type              Cu-tube
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
'Max Planck Institute for Solid State Research - Stuttgart, Germany'
;
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        5
_pd_proc_info_data_reduction     binning
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0463
_pd_proc_ls_prof_wR_factor       0.0651
_pd_spec_mounting
; 
'0.3 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     34
_refine_ls_R_Fsqd_factor         0.0530
_cod_data_source_file            yb5032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      Ama2
_cod_original_formula_sum        ' C6 H12 N3 O3 '
_cod_database_code               2108891