Hydroperoxo double hydrogen bonding: stabilization of hydroperoxo complexes exemplified by triphenylsilicon and triphenylgermanium hydroperoxides
Medvedev, Alexander G.; Grishanov, Dmitry A.; Churakov, Andrei V.; Mikhaylov, Alexey A.; Lev, Ovadia; Prikhodchenko, Petr V.; CrystEngComm 22 (2020) 1922–1928; doi:10.1039/C9CE01882D

data_7240253
_publ_section_title
;
 Hydroperoxo double hydrogen bonding: stabilization of hydroperoxo
 complexes exemplified by triphenylsilicon and triphenylgermanium
 hydroperoxides
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1922
_journal_page_last               1928
_journal_paper_doi               10.1039/C9CE01882D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C18 H16 O2 Si'
_chemical_formula_sum            'C18 H16 O2 Si'
_chemical_formula_weight         292.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2019-05-12 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                88.3116(11)
_cell_angle_beta                 89.7934(11)
_cell_angle_gamma                65.7475(10)
_cell_formula_units_Z            4
_cell_length_a                   9.8022(3)
_cell_length_b                   11.3939(3)
_cell_length_c                   14.9070(4)
_cell_measurement_reflns_used    7128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.475
_cell_measurement_theta_min      2.647
_cell_volume                     1517.23(7)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17101
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.7851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                5395
_reflns_number_total             6582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9ce01882d3.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7240253--7240255.cif.'
_cod_database_code               7240253