<i>meso</i>-<i>N</i>,<i>N</i>'-Oxalyldivaline
Perić, Berislav; Kojić-Prodić, Biserka; Makarević, Janja; Jokić, Milan; Žinić, Mladen; Acta Crystallographica Section C 57 (2001) 747–748; doi:10.1107/S0108270101004590

data_2012002
_publ_section_title
;
 <i>meso</i>-<i>N</i>,<i>N</i>'-Oxalyldivaline
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              747
_journal_page_last               748
_journal_paper_doi               10.1107/S0108270101004590
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H20 N2 O6'
_chemical_formula_structural     'C12 H20 N2 O6'
_chemical_formula_sum            'C12 H20 N2 O6'
_chemical_formula_weight         288.30
_chemical_melting_point          513
_chemical_name_systematic
;
 meso-N,N'-oxalyl-bis-valine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.635(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6058(8)
_cell_length_b                   10.3780(2)
_cell_length_c                   10.6950(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.0
_cell_measurement_theta_min      40.0
_cell_volume                     733.76(12)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf Nonius, 1992)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(3)
_diffrn_measured_fraction_theta_full .945
_diffrn_measured_fraction_theta_max .945
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0245
_diffrn_reflns_av_sigmaI/netI    .0273
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1597
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        74.02
_diffrn_reflns_theta_max         74.02
_diffrn_reflns_theta_min         6.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .889
_exptl_absorpt_correction_T_max  .94079
_exptl_absorpt_correction_T_min  .81910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'PLATON (Spek, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .07
_refine_diff_density_max         .360
_refine_diff_density_min         -.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          .0841
_refine_ls_R_factor_gt           .0626
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1404P)^2^+0.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1944
_reflns_number_gt                1132
_reflns_number_total             1485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1074.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        733.76(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012002
_cod_database_fobs_code          2012002