<small>DL</small>-Valine NCA
Takenaka, Yasuyuki; Ohashi, Yuji; Kanazawa, Hitoshi; Acta Crystallographica Section C 50 (1994) 1950–1952; doi:10.1107/S0108270194007067

data_2010248
_publ_contact_author
;
 Prof. Yuji Ohashi
 Department of Chemistry, Tokyo Institute of Technology
 Meguro-ku, Tokyo 152, Japan
;
_publ_section_title
;
 <small>DL</small>-Valine NCA
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1950
_journal_page_last               1952
_journal_paper_doi               10.1107/S0108270194007067
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H9 N O3'
_chemical_formula_sum            'C6 H9 N O3'
_chemical_formula_weight         143.1
_chemical_name_common            'DL-valine NCA'
_chemical_name_systematic
;
 N-carboxy-DL-valine anhydride
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9380(10)
_cell_length_b                   10.207(2)
_cell_length_c                   7.7880(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      18
_cell_volume                     710.50(18)
_computing_cell_refinement       'RSLC-3 (Sakurai, 1967)'
_computing_data_collection       'AFC-4 (Rigaku Corporation, 1974)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            618
_diffrn_reflns_theta_max         62.5
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  1.066
_exptl_absorpt_correction_T_min  1.041
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         556
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         -0.019
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0652P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.113
_reflns_number_observed          556
_reflns_number_total             618
_reflns_observed_criterion       F>\s(F)
_cod_data_source_file            as1125.cif
_cod_data_source_block           C6H9NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0652P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0652P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        710.6(2)
_cod_original_sg_symbol_H-M      P_c_a_21
_cod_database_code               2010248