Rubidium 2,4,6-trioxo-1,3-diazinan-5-ide‒1,3-diazinane-2,4,6-trione‒water (1/1/1)
Gryl, Marlena; Stadnicka, Katarzyna; Acta Crystallographica Section E 67 (2011) m571–m572; doi:10.1107/S1600536811012657

data_2230163
_publ_section_title
;
 Rubidium
 2,4,6-trioxo-1,3-diazinan-5-ide--1,3-diazinane-2,4,6-trione--water
 (1/1/1)
;
_journal_coeditor_code           VM2087
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m571
_journal_page_last               m572
_journal_paper_doi               10.1107/S1600536811012657
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Rb +, C4 H4 N2 O3 -, C4 H5 N2 O3, H2 O1'
_chemical_formula_moiety         'Rb +, C4 H4 N2 O3 -, C4 H5 N2 O3, H2 O1'
_chemical_formula_sum            'C8 H9 N4 O7 Rb'
_chemical_formula_weight         358.66
_chemical_name_systematic
;
Rubidium
2,4,6-trioxo-1,3-diazinan-5-ide--1,3-diazinane-2,4,6-trione--water (1/1/1)
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.88100(10)
_cell_length_b                   19.6790(5)
_cell_length_c                   6.4530(3)
_cell_measurement_pressure       98.6
_cell_measurement_reflns_used    3522
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1191.59(15)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2006) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17623
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.4727
_exptl_absorpt_correction_T_min  0.2655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.033
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0308P)^2^+0.3427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0592
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                2239
_reflns_number_total             2555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2087.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H9 N4 O7 Rb1'
_cod_database_code               2230163
_cod_database_fobs_code          2230163