Isopropylammonium (isopropylamino)oxoacetate monohydrate
Xia Sheng; Christoph E. Strasser; H. G. Raubenheimer; Robert C. Luckay; Acta Crystallographica Section E 63 (2007) o4361–o4361; doi:10.1107/S1600536807050374

data_2216008
_publ_section_title
;
 Isopropylammonium (isopropylamino)oxoacetate monohydrate
;
_journal_coeditor_code           HY2088
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4361
_journal_page_last               o4361
_journal_paper_doi               10.1107/S1600536807050374
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C3 H10 N +, C5 H8 N O3 -, H2 O'
_chemical_formula_moiety         'C3 H10 N +, C5 H8 N O3 -, H2 O'
_chemical_formula_sum            'C8 H20 N2 O4'
_chemical_formula_weight         208.26
_chemical_melting_point          56
_chemical_name_common
'Isopropylaminium N-isopropyloxalamate monohydrate'
_chemical_name_systematic
;
Isopropylammonium (isopropylaamino)oxoacetate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.372(8)
_cell_angle_beta                 105.944(8)
_cell_angle_gamma                94.731(8)
_cell_formula_units_Z            2
_cell_length_a                   7.172(4)
_cell_length_b                   9.154(5)
_cell_length_c                   9.472(5)
_cell_measurement_reflns_used    3071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.328
_cell_volume                     571.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6062
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0443P)^2^+0.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                2126
_reflns_number_total             2324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2088.cif
_cod_data_source_block           I
_cod_database_code               2216008
_cod_database_fobs_code          2216008