Oxidative stress of H2O2on N,N-dimethylglycine: formation of perhydrate crystals and more
Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.; CrystEngComm 16 (2014) 10165–; doi:10.1039/C4CE01835D

data_7218135
_publ_section_title
;
 Oxidative stress of H2O2on N,N-dimethylglycine: formation of perhydrate
 crystals and more
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              10165
_journal_paper_doi               10.1039/C4CE01835D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C4 H9 N O3, O2 H2'
_chemical_formula_sum            'C4 H11 N O5'
_chemical_formula_weight         153.14
_chemical_name_common            N,N,N-hydroxydimethylglycine
_chemical_name_systematic
; 
 2-(hydroxydimethylammonio)acetate perhydrate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            4
_cell_length_a                   12.3320(4)
_cell_length_b                   9.9903(3)
_cell_length_c                   5.80218(16)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.7698
_cell_measurement_theta_min      1.6480
_cell_volume                     714.83(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Gemini Ultra R'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11656
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.81109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0430P)^2^+0.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1650
_reflns_number_total             1782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01835d2.cif
_cod_data_source_block           N,N,N-hydroxydimethylglycine-perhydrate
_cod_depositor_comments
'Adding full bibliography for 7218133--7218135.cif.'
_cod_original_cell_volume        714.83(3)
_cod_database_code               7218135