2,4,5-Triphenyl-4<i>H</i>-imidazol-4-yl hydroperoxide–dichloromethane (2/1)
Hu, Zhi Zhi; Takami, Shizuka; Kimura, Masaru; Tachi, Yoshimitsu; Naruta, Yoshinori; Acta Crystallographica Section C 56 (2000) e465–e466; doi:10.1107/S0108270100011720

data_2011472
_publ_section_title
;
 2,4,5-Triphenyl-4<i>H</i>-imidazol-4-yl hydroperoxide--dichloromethane
 (2/1)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e465
_journal_page_last               e466
_journal_paper_doi               10.1107/S0108270100011720
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '2C21 H16 N2 O2, C H2 Cl2'
_chemical_formula_moiety         'C43 H34 Cl2 N4 O4'
_chemical_formula_sum            'C43 H34 Cl2 N4 O4'
_chemical_formula_weight         741.67
_chemical_melting_point          115
_chemical_name_systematic
;
 2,4,5-Triphenyl-4H-imidazol-4-yl-hydroperoxide
 dichloromethane solvate (2:1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.456(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5190(10)
_cell_length_b                   14.2690(10)
_cell_length_c                   26.068(2)
_cell_measurement_reflns_used    14799
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      4.1
_cell_volume                     7238.4(8)
_computing_cell_refinement
;
MSC/RAXIS-RAPID Imaging Plate Diffractometer Control Software
;
_computing_data_collection
;
MSC/RAXIS-RAPID Imaging Plate Diffractometer Control Software (Molecular
Structure Corporation, 1996)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33961
_diffrn_reflns_theta_max         68.0
_diffrn_reflns_theta_min         4.1
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  .524
_exptl_absorpt_correction_T_min  .460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .32
_refine_diff_density_max         .65
_refine_diff_density_min         -.99
_refine_ls_extinction_coef       .0048(6)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6464
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^])'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .142
_reflns_number_gt                4887
_reflns_number_total             6464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^])' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) +
2Fc^2^)/3)^2^])'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7238.5(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011472
_cod_database_fobs_code          2011472