First linear alignment of five C‒Se⋯O⋯Se‒C atoms in anthraquinone and 9-(methoxy)anthracene bearing phenylselanyl groups at 1,8-positions
Nakanishi, Warô; Hayashi, Satoko; Itoh, Norio; Chemical Communications  (2003) 124–125; doi:10.1039/b209261a

data_7113893
_publ_section_title
;
 First linear alignment of five C--Se&#x22ef;O&#x22ef;Se--C atoms in 
 anthraquinone and 9-(methoxy)anthracene bearing phenylselanyl groups
 at 1,8-positions
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              124
_journal_page_last               125
_journal_paper_doi               10.1039/b209261a
_journal_year                    2003
_chemical_formula_moiety         'C27 H20 O Se2 '
_chemical_formula_sum            'C27 H20 O Se2'
_chemical_formula_weight         518.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Oct 22 21:16:45 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.64(2)
_cell_angle_beta                 102.20(3)
_cell_angle_gamma                106.48(2)
_cell_formula_units_Z            2
_cell_length_a                   10.930(3)
_cell_length_b                   13.673(4)
_cell_length_c                   8.052(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1107.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.09259
_diffrn_orient_matrix_UB_12      0.04210
_diffrn_orient_matrix_UB_13      0.06360
_diffrn_orient_matrix_UB_21      0.00282
_diffrn_orient_matrix_UB_22      -0.05258
_diffrn_orient_matrix_UB_23      0.07612
_diffrn_orient_matrix_UB_31      0.03410
_diffrn_orient_matrix_UB_32      -0.03863
_diffrn_orient_matrix_UB_33      -0.08301
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.102
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5462
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        1.05
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             516.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.334
_refine_ls_goodness_of_fit_obs   1.594
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_obs          0.0401
_refine_ls_shift/esd_max         0.0002
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0366
_refine_ls_wR_factor_obs         0.0303
_reflns_number_observed          2795
_reflns_number_total             5102
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            b209261a.txt
_cod_data_source_block           1_8-bis(phenylselanyl)-9-(methoxy)anthracene
_cod_depositor_comments
;
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 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C27 H20 O Se2 '
_cod_database_code               7113893