Dicyclohexylamine hydrogen peroxide hemisolvate
Churakov, Andrei V.; Chetina, Olga V.; Howard, Judith A. K.; Acta Crystallographica Section E 62 (2006) o3503–o3505; doi:10.1107/S1600536806028030

data_2209985
_publ_section_title
;
 Dicyclohexylamine hydrogen peroxide hemisolvate
;
_journal_coeditor_code           RZ2058
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3503
_journal_page_last               o3505
_journal_paper_doi               10.1107/S1600536806028030
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H23 N , 0.5H2 O2'
_chemical_formula_moiety         'C12 H23 N , 0.5H2 O2'
_chemical_formula_sum            'C12 H24 N O'
_chemical_formula_weight         198.32
_chemical_name_systematic
;
Dicyclohexylamine hydrogen peroxide hemisolvate
;
_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           SHELXL97
_cell_angle_alpha                84.0340(10)
_cell_angle_beta                 80.0110(10)
_cell_angle_gamma                79.4000(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2113(2)
_cell_length_b                   10.2567(4)
_cell_length_c                   11.4044(5)
_cell_measurement_reflns_used    1920
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.977
_cell_measurement_theta_min      2.821
_cell_volume                     588.45(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area-detector'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4519
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0709P)^2^+0.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                2199
_reflns_number_total             2802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2058.cif
_cod_data_source_block           I
_cod_database_code               2209985
_cod_database_fobs_code          2209985