2,4-Dibenzoyl-1,3,5-triphenylcyclohexan-1-ol dichloromethane hemisolvate
Jun-Hong Zhang; Qing-Peng He; Yong-Wang; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) o4652–o4652; doi:10.1107/S1600536807056322

data_2216378
_publ_section_title
;
 2,4-Dibenzoyl-1,3,5-triphenylcyclohexan-1-ol dichloromethane
 hemisolvate
;
_journal_coeditor_code           CV2326
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4652
_journal_page_last               o4652
_journal_paper_doi               10.1107/S1600536807056322
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C38 H31 O3, 0.5C H2 Cl2'
_chemical_formula_sum            'C38.5 H33 Cl O3'
_chemical_formula_weight         579.1
_chemical_name_systematic
;
2,4-Dibenzoyl-1,3,5-triphenylcyclohexan-1-ol dichloromethane 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.152(15)
_cell_angle_beta                 97.683(14)
_cell_angle_gamma                100.908(14)
_cell_formula_units_Z            4
_cell_length_a                   12.452(11)
_cell_length_b                   12.527(11)
_cell_length_c                   20.631(18)
_cell_measurement_reflns_used    3197
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.969
_cell_measurement_theta_min      2.472
_cell_volume                     3116(5)
_computing_cell_refinement       'Bruker SAINT (Siemens, 1996)'
_computing_data_collection       'Bruker SMART (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT (Siemens, 1996)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16393
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10835
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0761P)^2^+0.1993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                5265
_reflns_number_total             10835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2326.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C38.5 H33 Cl1 O3'
_cod_database_code               2216378
_cod_database_fobs_code          2216378