Ammonium hydrogen tartronate at 240 and 20K
Moritani, Yoshimitsu; Fukunaga, Takeo; Ishida, Hiroyuki; Kashino, Setsuo; Acta Crystallographica Section C 57 (2001) 1349–1351; doi:10.1107/S0108270101014123

data_2012339
_publ_section_title
;
 Ammonium hydrogen tartronate at 240 and 20K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1349
_journal_page_last               1351
_journal_paper_doi               10.1107/S0108270101014123
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'N H4 1+, C3 H3 O5 1-'
_chemical_formula_moiety         'N H4 1+, C3 H3 O5 1-'
_chemical_formula_sum            'C3 H7 N O5'
_chemical_formula_weight         137.10
_chemical_name_common            ' Ammonium Hydrgen Tartronate '
_chemical_name_systematic
;
Ammonium hydrogen hydroxypropanedioate
;
_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                 94.335(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2418(7)
_cell_length_b                   9.0258(12)
_cell_length_c                   14.217(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9.5
_cell_volume                     542.75(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1990)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corpotation, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      20
_diffrn_measured_fraction_theta_full .946
_diffrn_measured_fraction_theta_max .946
_diffrn_measurement_device_type  'Huber off-center four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .361
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2464
_diffrn_reflns_theta_full        34.76
_diffrn_reflns_theta_max         34.76
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        6.98
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             288
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .45
_refine_diff_density_min         -.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0526P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                1738
_reflns_number_total             2216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1043.cif
_cod_data_source_block           20K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        542.76(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012339
_cod_database_fobs_code          2012339