Conformation and structure of bis(glycyl-<small>L</small>-aspartic acid) oxalate 0.4-hydrate
R. Chitra; Vijay Thiruvenkatam; R. R. Choudhury; M. V. Hosur; T. N. Guru Row; Acta Crystallographica Section C 63 (2007) o11–o13; doi:10.1107/S0108270106048566

data_2015749
_publ_section_title
;
 Conformation and structure of bis(glycyl-<small>L</small>-aspartic
 acid) oxalate 0.4-hydrate
;
_journal_coeditor_code           HJ3023
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o11
_journal_page_last               o13
_journal_paper_doi               10.1107/S0108270106048566
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C6 H11 N2 O5 +, C2 O4 2-, 0.4H2 O'
_chemical_formula_moiety         '2(C6 H11 N2 O5 +), C2 O4 2-, 0.4(H2 O)'
_chemical_formula_sum            'C14 H22.8 N4 O14.4'
_chemical_formula_weight         477.56
_chemical_name_common
'Bis(glycyl-L-aspartic acid) oxalate 0.4-hydrate'
_chemical_name_systematic
;
bis[2-(2-ammonioacetamido)butanedioic acid] oxalate 0.4-hydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.325(3)
_cell_angle_beta                 85.792(3)
_cell_angle_gamma                81.946(3)
_cell_formula_units_Z            1
_cell_length_a                   4.8100(8)
_cell_length_b                   10.7760(18)
_cell_length_c                   10.8756(18)
_cell_measurement_reflns_used    2081
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.0
_cell_volume                     522.03(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5499
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             246
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .13
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2081
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                1732
_reflns_number_total             2081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015749
_cod_database_fobs_code          2015749