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_7113892
_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         'C26 H16 O2 Se2 '
_chemical_formula_sum            'C26 H16 O2 Se2'
_chemical_formula_weight         518.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Oct 22 19:42:25 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.412(2)
_cell_length_b                   16.002(2)
_cell_length_c                   17.682(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     2093.1(7)
_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      0.02405
_diffrn_orient_matrix_UB_12      0.05956
_diffrn_orient_matrix_UB_13      -0.01322
_diffrn_orient_matrix_UB_21      0.03943
_diffrn_orient_matrix_UB_22      -0.01804
_diffrn_orient_matrix_UB_23      -0.05054
_diffrn_orient_matrix_UB_31      -0.12705
_diffrn_orient_matrix_UB_32      0.00567
_diffrn_orient_matrix_UB_33      -0.02195
_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  0.057
_diffrn_reflns_av_sigmaI/netI    0.130
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5362
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        -0.44
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024.00
_exptl_crystal_size_max          3.000
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.507
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0464
_refine_ls_shift/esd_max         0.0000
_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_obs         0.0291
_reflns_number_observed          2756
_reflns_number_total             4992
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            b209261a.txt
_cod_data_source_block           1_8-Bis(phenylselanyl)anthraquinone
_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_cell_volume        2092.9(7)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C26 H16 O2 Se2 '
_cod_database_code               7113892