Two new structures in the glycine–oxalic acid system
Tumanov, Nikolay A.; Boldyreva, Elena V.; Shikina, Natalia E.; Acta Crystallographica Section C 66 (2010) o279–o283; doi:10.1107/S0108270110015519

data_2017682
_publ_section_title
;
 Two new structures in the glycine--oxalic acid system
;
_journal_coeditor_code           LN3139
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o279
_journal_page_last               o283
_journal_paper_doi               10.1107/S0108270110015519
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C2 H6 N O2 + , C2 O4 2- , 2C H4 O'
_chemical_formula_moiety         '2C2 H6 N O2 + , C2 O4 2- , 2C H4 O'
_chemical_formula_sum            'C8 H20 N2 O10'
_chemical_formula_weight         304.26
_chemical_name_systematic        'diglycinium oxalate methanol disolvate'
_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                 106.077(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0068(7)
_cell_length_b                   11.3293(15)
_cell_length_c                   12.893(2)
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.30
_cell_volume                     702.73(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2006), PLATON (Spek, 2009),
publCIF (Westrip, 2010) and
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and X-STEP32 (Stoe & Cie, 2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and X-STEP32 (Stoe & Cie, 2000)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6655
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0635P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                1423
_reflns_number_total             1889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3139.cif
_cod_data_source_block           II
_cod_original_cell_volume        702.72(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017682
_cod_database_fobs_code          2017682