2,2'-Diselenobis(4,4-diphenylcyclohexa-2,5-dienone)
Senthil Kumar, V. S.; Nangia, Ashwini; 2,2'-Diselenobis(4,4-diphenylcyclohexa-2,5-dienone); Acta Crystallographica Section C 56 (2000) 123–124; doi:10.1107/S0108270199012743

data_2010539
_publ_section_title
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 2,2'-Diselenobis(4,4-diphenylcyclohexa-2,5-dienone)
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              123
_journal_page_last               124
_journal_paper_doi               10.1107/S0108270199012743
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C36 H26 O2 Se2'
_chemical_formula_sum            'C36 H26 O2 Se2'
_chemical_formula_weight         648.49
_chemical_melting_point          483
_chemical_name_common
2,2'-bis(4,4-diphenyl-2,5-cyclohexadienone)diselenide
_chemical_name_systematic
2,2'-Diselenobis(4,4-diphenylcyclohexa-2,5-dienone)
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4144(16)
_cell_length_b                   10.6767(10)
_cell_length_c                   15.2187(14)
_cell_measurement_reflns_used    1650
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.19
_cell_volume                     2829.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTON (Spek, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29316
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  .690
_exptl_absorpt_correction_T_min  .218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .14
_refine_diff_density_max         .55
_refine_diff_density_min         -.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         -.002
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.05P)^2^+1.9536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .086
_refine_ls_wR_factor_obs         .081
_reflns_number_gt                2412
_reflns_number_total             2839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1370.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.05P)^2^+1.9536P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.05P)^2^+1.9536P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010539
_cod_database_fobs_code          2010539