Less sensitive oxygen-rich organic peroxides containing geminal hydroperoxy groups
Nipuni-Dhanesh; H. Gamage; Benedikt Stiasny; Jorg Stierstorfer; Philip D. Martin; Thomas M. Klapotke; Charles H. Winter; Chem.Commun. 51 (2015) 13298–; doi:10.1039/C5cc05015D

data_7117643
_publ_section_title
;
 Less sensitive oxygen-rich organic peroxides containing geminal
 hydroperoxy groups
;
_journal_name_full               Chem.Commun.
_journal_page_first              13298
_journal_paper_doi               10.1039/C5cc05015D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         C8H10O8
_chemical_formula_sum            'C4 H5 O4'
_chemical_formula_weight         117.08
_chemical_melting_point          383
_chemical_name_systematic        1,4-bis(dihydroperoxymethyl)benzene
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-11 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.964(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.776(3)
_cell_length_b                   6.0458(16)
_cell_length_c                   8.133(2)
_cell_measurement_temperature    100(2)
_cell_volume                     471.9(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26670
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.088
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    0.152
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       columnar
_exptl_crystal_F_000             244
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.008
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0511P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2406
_reflns_number_total             2643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05015d2.cif
_cod_data_source_block           14dhpmb_p21ovrc_s
_cod_database_code               7117643
_shelxl_version_number           2013-2
_shelx_res_checksum              71718