Ammonium <i>N</i>-acetyl-<small>L</small>-threoninate and methylammonium <i>N</i>-acetyl-<small>L</small>-threoninate
Puliti, Raffaella; Mattia, Carlo Andrea; Acta Crystallographica Section C 56 (2000) 496–499; doi:10.1107/S0108270100001268

data_2010831
_publ_section_title
;
 Ammonium <i>N</i>-acetyl-<small>L</small>-threoninate and
 methylammonium <i>N</i>-acetyl-<small>L</small>-threoninate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              496
_journal_page_last               499
_journal_paper_doi               10.1107/S0108270100001268
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'N H4 + , C6 H10 N O4 - '
_chemical_formula_sum            'C6 H14 N2 O4'
_chemical_formula_weight         178.19
_chemical_name_systematic
;
N-acetyl-L-threoninate ammonium
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0250(10)
_cell_length_b                   8.0689(4)
_cell_length_c                   16.754(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      32
_cell_measurement_theta_min      29
_cell_volume                     949.68(18)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method
'\w-2\q scans as suggested by peak-shape analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         monochromated
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            1478
_diffrn_reflns_theta_max         75.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .8889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2462
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             384.0
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .21
_refine_diff_density_max         .18
_refine_diff_density_min         -.15
_refine_ls_abs_structure_details 'Rogers (1981)'
_refine_ls_abs_structure_Rogers  .927(4)
_refine_ls_extinction_coef       '3.23(4) x 10^-5^'
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_ref   .964
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1154
_refine_ls_R_factor_all          .0362
_refine_ls_R_factor_gt           .0358
_refine_ls_shift/su_max          .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)+(0.02F~o~)^2^+4] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0435
_reflns_number_gt                1154
_reflns_number_total             1165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1450.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~)+(0.02F~o~)^2^+4] (Killean & Lawrence, 1969)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+(0.02F~o~)^2^+4] (Killean & Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        949.7(2)
_cod_original_formula_sum        'N H4 , C6 H10 N O4 '
_cod_database_code               2010831