Benzo[2,1-c:3,4-c']bis(1,2,3-thiaselenazole) (BSe) and Its Charge Transfer Chemistry. Crystal and Electronic Structure of [BSe]3[ClO4]2
Leanne Beer; James F. Britten; A. Wallace Cordes; Owen P. Clements; Richard T. Oakley; Maren Pink; Robert W. Reed; Inorganic Chemistry 40 (2001) 4705–4709; doi:10.1021/ic010357j

data_4320204
_publ_contact_author
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         Richard Oakley
         Department of Chemistry
         University of Waterloo
         Waterloo, Ontario
         N2L 3G1
         Canada
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_publ_contact_author_email       oakley@sciborg.uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_phone       519-888-4582
_publ_section_title
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 Benzo[2,1-c:3,4-c']bis(1,2,3-thiaselenazole) (BSe) and Its Charge
 Transfer Chemistry. Crystal and Electronic Structure of [BSe]3[ClO4]2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4705
_journal_page_last               4709
_journal_paper_doi               10.1021/ic010357j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '3(C6 H2 N2 S2 Se2), 2(Cl O4)'
_chemical_formula_sum            'C18 H6 Cl2 N6 O8 S6 Se6'
_chemical_formula_weight         1171.31
_chemical_name_common            LB.001
_chemical_name_systematic
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  Benzo[2,1-c:3,4-c ]bis(1,2,3-thiaselenazole) Perchlorate
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.966(10)
_cell_length_b                   18.356(11)
_cell_length_c                   10.679(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    298(2)
_cell_volume                     3120(3)
_computing_cell_refinement       SAINT
_computing_data_collection       KAPPASMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  KAPPASmart
_diffrn_measurement_method       phi-scans
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.55942
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8920
_diffrn_reflns_theta_full        19.59
_diffrn_reflns_theta_max         19.59
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            bluish
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00022(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0799P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                1850
_reflns_number_total             2611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010357j_1.cif
_cod_data_source_block           compound_[BSe]3[ClO4]2
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
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_cod_database_code               4320204