Bis(<small>DL</small>-serinium) oxalate dihydrate
M.Alagar; M. Subha Nandhini; R. V. Krishnakumar; S.Natarajan; Acta Crystallographica Section E 58 (2002) o114–o116; doi:10.1107/S1600536801021225

data_2200949
_publ_section_title
;
 Bis(<small>DL</small>-serinium) oxalate dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o114
_journal_page_last               o116
_journal_paper_doi               10.1107/S1600536801021225
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C3 H8 N O3 +2, C2 O4 2-, 2H2 O'
_chemical_formula_moiety         'C3 H8 N O3 +2, C2 O4 2-, 2H2 O'
_chemical_formula_sum            'C8 H20 N2 O12'
_chemical_formula_weight         336.26
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.678(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8685(10)
_cell_length_b                   17.199(7)
_cell_length_c                   17.172(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      36
_cell_volume                     1437.3(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0325
_diffrn_reflns_av_sigmaI/netI    .0154
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3513
_diffrn_reflns_theta_full        67.93
_diffrn_reflns_theta_max         67.93
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      1.56
_exptl_crystal_density_method    floatation
_exptl_crystal_description       needles
_exptl_crystal_F_000             712
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .248
_refine_diff_density_min         -.287
_refine_ls_extinction_coef       .0521(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          .0382
_refine_ls_R_factor_gt           .0373
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.5233P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0977
_refine_ls_wR_factor_ref         .0986
_reflns_number_gt                2528
_reflns_number_total             2616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6101.cif
_cod_data_source_block           I
_cod_original_cell_volume        1437.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200949
_cod_database_fobs_code          2200949