data_I
#==============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic      2021-08-27
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted     2021-09-28
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code      YB5032SUP1
_journal_coeditor_notes
; ?
;
_journal_paper_category      FA
_journal_techeditor_code      B211008
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes  
;
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================


#========================================================================== 

_audit_creation_method            TOPAS

_chemical_name_common            'glycolaldehyde ammonia'
_chemical_formula_moiety          ' C6 H12 N3 O3 '  
_chemical_formula_sum             ' C6 H12 N3 O3 ' 
_chemical_formula_weight          174.19

_cell_length_a 12.1054(2)
_cell_length_b 13.5537(2)
_cell_length_c 5.20741(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 854.40(2)
_symmetry_space_group_name_H-M Ama2
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 40

loop_
 _symmetry_equiv_pos_as_xyz
  'x, y, z '
  '-x+1/2, y, z '
  '-x, -y, z '
  'x+1/2, -y, z '
  'x, y+1/2, z+1/2 '
  '-x+1/2, y+1/2, z+1/2 '
  '-x, -y+1/2, z+1/2 '
  'x+1/2, -y+1/2, z+1/2 '
  
 
_cell_formula_units_Z             4
_cell_measurement_temperature     298

_exptl_crystal_description        'microcrystalline powder'
_exptl_crystal_colour             white

_exptl_crystal_density_diffrn     1.354   

loop_
_atom_type_symbol
_atom_type_oxidation_number

C   0 
O  -2  
N  -1  
H   1  
  
  
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C     4 0.25        0.16077(4)     0.00302(15) 1 2.05(4)
C2 C     8 0.34991(8)  0.31422(12)    0.0053(5)   1 2.05(4)
N1 N     8 0.35158(9)  0.21088(4)    -0.0820(4)   1 2.05(4)
N2 N     4 0.25        0.36918(16)   -0.0695(5)   1 2.05(4)
C3 C     4 0.25        0.0530106(15) -0.0832(5)   1 2.05(4)
C4 C     8 0.45271(8)  0.36798(12)   -0.0917(8)   1 2.05(4)
O1 O     4 0.25        0.0605(2)     -0.3597(4)   1 2.05(4)
O2 O     8 0.4414(3)   0.3625(2)     -0.3672(8)   1 2.05(4)
H1 H     4 0.25        0.1581(12)     0.1911(2)   1 2.05(4)
H2 H     8 0.3530(12)  0.3137(6)      0.1934(5)   1 2.05(4)
H3 H     8 0.3521(14)  0.2125(7)     -0.2471(4)   1 2.05(4)
H4 H     4 0.25        0.3718(14)    -0.2345(5)   1 2.05(4)
H5 H     8 0.31782(5)  0.01984(3)    -0.0165(6)   1 2.05(4)
H6 H     8 0.51996(8)  0.33460(13)   -0.0331(10)  1 2.05(4)
H7 H     8 0.45229(8)  0.43672(12)   -0.0333(10)  1 2.05(4)


loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_multiplicity
 
C1 N1  1.4729(12) 1

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_2
    _geom_angle_site_symmetry_3
     C1  N1  C2  109.53(11)  1_555  1_555  1_555 


# Powder diffraction data for histogram  1
#==============================================================================
# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
;
 ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; 
'Max Planck Institute for Solid State Research - Stuttgart, Germany'
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature       298
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               'Cu-tube'
_diffrn_measurement_device_type   'Stoe-Stadi-P'
_diffrn_detector
; 
 multi MYTHEN II (Dectris)   
;
_diffrn_detector_type             'multi MYTHEN II (Dectris)'  

_pd_meas_scan_method              'step'
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      'binning'


# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
; 
'0.3 mm glass capillary'
;

_pd_spec_mount_mode               'transmission'

_pd_spec_shape                    'cylinder'

_diffrn_radiation_probe                X-ray
_diffrn_radiation_wavelength           1.5406
_diffrn_radiation_type                 'Cu K\a'
_refine_ls_number_parameters           34
_pd_proc_ls_prof_R_factor              0.0463
_pd_proc_ls_prof_wR_factor             0.0651
_refine_ls_R_Fsqd_factor               0.0530  
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details
;   
 ?
;
_exptl_absorpt_correction_T_min        ?
_exptl_absorpt_correction_T_max        ?

_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 ?
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              0
_pd_meas_2theta_range_max              110.0
_pd_meas_2theta_range_inc              0.015
_pd_proc_2theta_range_min              5
_pd_proc_2theta_range_max              100
_pd_proc_2theta_range_inc              0.01

