Bis(<small>L</small>-serinium) oxalate dihydrate: polymorph II
Kulik, Marta; Pazio, Aleksandra; Wozniak, Krzysztof; Acta Crystallographica Section E 69 (2013) o1667–o1668; doi:10.1107/S160053681302727X

data_2238724
_publ_section_title
;
 Bis(<small>L</small>-serinium) oxalate dihydrate: polymorph II
;
_journal_coeditor_code           GK2581
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1667
_journal_page_last               o1668
_journal_paper_doi               10.1107/S160053681302727X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C3 H8 N O3 +, C2 O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C3 H8 N O3 +), C2 O4 2-, 2(H2 O)'
_chemical_formula_sum            'C8 H20 N2 O12'
_chemical_formula_weight         336.26
_chemical_melting_point          357
_chemical_name_systematic
;
Bis(<i>L</i>-serinium) oxalate dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.967(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1524(2)
_cell_length_b                   11.1467(4)
_cell_length_c                   12.4478(5)
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.66
_cell_volume                     704.12(5)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012) and SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.4441
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Opal'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17202
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav (Blessing, 1995)
;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.66
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[SCALE3 ABSPACK (Blessing, 1995) and <i>CrysAlis PRO</i> (Agilent,
2012)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details 'Flack (1983), 1367 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.4(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0288P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                2430
_reflns_number_total             2876
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2581.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238724