<small>D</small>-Serinium <small>D</small>-serine nitrate
Ravikumar, B.; Sridhar, B.; Rajaram, R. K.; Acta Crystallographica Section E 57 (2001) o682–o684; doi:10.1107/S1600536801009035

data_2200489
_publ_section_title
;
 <small>D</small>-Serinium <small>D</small>-serine nitrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o682
_journal_page_last               o684
_journal_paper_doi               10.1107/S1600536801009035
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C3 H8 N O3 1+, N O3 1-, C3 H7 N O3'
_chemical_formula_moiety         'C3 H8 N O3 1+, N O3 1-, C3 H7 N O3'
_chemical_formula_sum            'C6 H15 N3 O9'
_chemical_formula_weight         273.21
_chemical_name_common            'D-serinium D-serine nitrate'
_chemical_name_systematic
;
D-serinium D-serine nitrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9290(10)
_cell_length_b                   8.195(7)
_cell_length_c                   11.503(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.934
_cell_measurement_theta_min      9.972
_cell_volume                     550.3(5)
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Enraf-Nonius sealed tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0190
_diffrn_reflns_av_sigmaI/netI    .0283
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1533
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    .156
_exptl_absorpt_correction_T_max  .9883
_exptl_absorpt_correction_T_min  .9624
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      1.63
_exptl_crystal_density_method    'flotation in bromoform and xylene'
_exptl_crystal_description       needles
_exptl_crystal_F_000             288
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .07
_refine_diff_density_max         .163
_refine_diff_density_min         -.145
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .947
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .946
_refine_ls_R_factor_all          .0359
_refine_ls_R_factor_gt           .0263
_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^)+(0.0554P)^2^+0.0361P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0743
_reflns_number_gt                908
_reflns_number_total             1030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6085.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200489
_cod_database_fobs_code          2200489