Sarcosinium tartrate
Krishnakumar, R. V.; Subha Nandhini, M.; Natarajan, S.; Acta Crystallographica Section C 57 (2001) 165–166; doi:10.1107/S0108270100012440

data_2011779
_publ_section_title
;
 Sarcosinium tartrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              165
_journal_page_last               166
_journal_paper_doi               10.1107/S0108270100012440
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C3 H8 NO2 1+, C4 H5 O6 1-'
_chemical_formula_moiety         'C3 H8 NO2 1+, C4 H5 O6 1-'
_chemical_formula_sum            'C7 H13 N O8'
_chemical_formula_weight         239.18
_chemical_name_common            'sarcosinium tartrate'
_chemical_name_systematic
;
 sarcosinium tartrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                78.60(2)
_cell_angle_beta                 80.62(2)
_cell_angle_gamma                79.80(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0038(15)
_cell_length_b                   6.442(2)
_cell_length_c                   8.3179(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      4
_cell_volume                     256.39(12)
_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, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '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  .032
_diffrn_reflns_av_sigmaI/netI    .0115
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1012
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    'flotation in carbon tetrachloride/xylene'
_exptl_crystal_description       plate
_exptl_crystal_F_000             126
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .177
_refine_diff_density_min         -.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         897
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          .025
_refine_ls_R_factor_gt           .025
_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^)+(0.0497P)^2^+0.0215P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .066
_reflns_number_gt                897
_reflns_number_total             897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1116.cif
_cod_data_source_block           I
_cod_original_cell_volume        256.40(11)
_cod_database_code               2011779