Potassium <small>L</small>-2-nitrimino-1,3-diazepane-4-carboxylate monohydrate
Karapetyan, Harutyun A.; Acta Crystallographica Section E 64 (2008) m1369–; doi:10.1107/S1600536808023817

data_2219877
_publ_section_title
;
 Potassium <small>L</small>-2-nitrimino-1,3-diazepane-4-carboxylate
 monohydrate
;
_journal_coeditor_code           HG2410
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1369
_journal_paper_doi               10.1107/S1600536808023817
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'K +, C6 H9 N4 O4 -, H2 O1'
_chemical_formula_moiety         'K +, C6 H9 N4 O4 -, H2 O1'
_chemical_formula_sum            'C6 H11 K N4 O5'
_chemical_formula_weight         258.29
_chemical_name_systematic
;
Potassium L-2-nitrimino-1,3-diazepane-4-carboxylate monohydrate
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3883(15)
_cell_length_b                   10.087(2)
_cell_length_c                   29.031(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     2163.6(8)
_computing_cell_refinement       'LS in CAD-4 Software (Enraf--Nonius, 1988)'
_computing_data_collection
'Datcol in CAD-4 Software (Enraf--Nonius, 1988)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       omega/2theta
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            5030
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.392
_refine_ls_abs_structure_details 'Flack (1983), 1350 Friedel pairs'
_refine_ls_abs_structure_Flack   '0.48 (20)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0676P)^2^+6.1136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                1726
_reflns_number_total             3141
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2410.cif
_cod_data_source_block           I
_cod_original_cell_volume        2163.5(8)
_cod_database_code               2219877
_cod_database_fobs_code          2219877