Octakis(phenylseleno)naphthalene
MacNicol, D. D.; Mallinson, P. R.; Robertson, C. D.; Acta Crystallographica Section C 48 (1992) 1557–1558; doi:10.1107/S0108270192006255

data_2000726
_publ_contact_author
; Dr. P.R. Mallinson
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  Scotland
;
_publ_section_title
;
 Octakis(phenylseleno)naphthalene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1557
_journal_page_last               1558
_journal_paper_doi               10.1107/S0108270192006255
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C58 H40 Se8'
_chemical_formula_sum            'C58 H40 Se8'
_chemical_formula_weight         1368.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                101.100(10)
_cell_angle_beta                 95.390(10)
_cell_angle_gamma                109.460(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2880(10)
_cell_length_b                   11.301(2)
_cell_length_c                   12.737(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     1218.8(3)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics
'ORTEP (Johnson, 1971 and Mallinson & Muir, 1985)'
_computing_publication_material  'GX (Mallinson & Muir, 1985)'
_computing_structure_refinement  'GX (Mallinson & Muir, 1985)'
_computing_structure_solution
'GX (Mallinson & Muir, 1985), manual Patterson solution'
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5635
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.0
_refine_diff_density_min         -2.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.9
_refine_ls_hydrogen_treatment    'refall except H25, H42, H43, H45 noref'
_refine_ls_number_parameters     362
_refine_ls_number_reflns         2451
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.33
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2451
_reflns_number_total             5302
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1012.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1219.0(10)
_cod_database_code               2000726