<small>DL</small>-Piperidinium-2-carboxylate bis(hydrogen peroxide): unusual hydrogen-bonded peroxide chains
Navasardyan, Mger A.; Grishanov, Dmitry A.; Prikhodchenko, Petr V.; Churakov, Andrei V.; Acta Crystallographica Section E 76 (2020) 1331–1335; doi:10.1107/S205698902000972X

data_2243499
_publ_section_title
;
 <small>DL</small>-Piperidinium-2-carboxylate bis(hydrogen peroxide):
 unusual hydrogen-bonded peroxide chains
;
_journal_coeditor_code           FY2147
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1331
_journal_page_last               1335
_journal_paper_doi               10.1107/S205698902000972X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H11 N O2, 2H2 O2'
_chemical_formula_moiety         'C6 H11 N O2, 2(H2 O2)'
_chemical_formula_sum            'C6 H15 N O6'
_chemical_formula_weight         197.19
_chemical_name_common            'pipecolic acid diperoxosolvate'
_chemical_name_systematic
;
<i>DL</i>-Piperidinium-2-carboxylate bis(hydrogen peroxide)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.7700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5739(4)
_cell_length_b                   22.9278(15)
_cell_length_c                   6.0647(4)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6225
_cell_measurement_theta_min      3.1055
_cell_volume                     912.12(10)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         3.105
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       nugget
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.2180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2170
_reflns_number_total             2418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fy2147sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243499
_cod_database_fobs_code          2243499
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.939
_shelx_hkl_checksum              65483
_shelx_res_checksum              80180