The first molecular structure containing four hydroperoxo groups: piperazine-2,3,5,6-tetrayl tetrahydroperoxide pyrazine disolvate dihydrate
Churakov, Andrei V.; Kuz'mina, Lyudmila G.; Prikhodchenko, Petr V.; Howard, Judith A. K.; Acta Crystallographica Section E 62 (2006) o2265–o2267; doi:10.1107/S1600536806016485

data_2209295
_publ_section_title
;
 The first molecular structure containing four hydroperoxo groups:
 piperazine-2,3,5,6-tetrayl tetrahydroperoxide pyrazine disolvate
 dihydrate
;
_journal_coeditor_code           RZ2031
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2265
_journal_page_last               o2267
_journal_paper_doi               10.1107/S1600536806016485
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H10 N2 O8, 2C4 H4 N2, 2H2 O'
_chemical_formula_moiety         'C4 H10 N2 O8, 2C4 H4 N2, 2H2 O'
_chemical_formula_sum            'C12 H22 N6 O10'
_chemical_formula_weight         410.36
_chemical_name_systematic
;
piperazine-2,3,5,6-tetrayl tetrahydroperoxide pyrazine disolvate dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.729(3)
_cell_angle_beta                 95.974(4)
_cell_angle_gamma                91.417(3)
_cell_formula_units_Z            1
_cell_length_a                   6.1538(6)
_cell_length_b                   7.3047(8)
_cell_length_c                   10.3364(12)
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.458
_cell_measurement_theta_min      2.816
_cell_volume                     457.56(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Bruker, 2000)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 6K'
_diffrn_measurement_method       \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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2645
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0248P)^2^+0.2345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1710
_reflns_number_total             2162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2031.cif
_cod_data_source_block           I
_cod_database_code               2209295
_cod_database_fobs_code          2209295