Redetermination of the structure of <i>N</i>-carbamyl-<small>D</small>,<small>L</small>-aspartic acid
Zvargulis, Evan S.; Hambley, Trevor W.; Acta Crystallographica Section C 50 (1994) 2058–2060; doi:10.1107/S0108270194006852

data_2010332
_publ_section_title
;
 Redetermination of the structure of
 <i>N</i>-carbamyl-<small>D</small>,<small>L</small>-aspartic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2058
_journal_page_last               2060
_journal_paper_doi               10.1107/S0108270194006852
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C5 H8 N2 O5'
_chemical_formula_sum            'C5 H8 N2 O5'
_chemical_formula_weight         176.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                72.27(2)
_cell_angle_beta                 80.82(3)
_cell_angle_gamma                76.23(2)
_cell_formula_units_Z            2
_cell_length_a                   6.443(2)
_cell_length_b                   7.476(2)
_cell_length_c                   8.058(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     357.5(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1348
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.40
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       'triangular plates'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   4.88
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1141
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4.62/[\s^2^(F~o~) + 0.00018F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1141
_reflns_number_total             1212
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            oh1065.cif
_cod_data_source_block           oh1065_structure_1_of_1
_cod_depositor_comments
;
  Adding _atom_site_type_symbol tag in order to prevent confusion
  of H and Ho atoms.

  Andrius Merkys
  2014-06-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4.62/[\s^2^(F~o~) +
0.00018F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4.62/[\s^2^(F~o~) + 0.00018F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        357.50(10)
_cod_database_code               2010332