First Br4 four centre-six electron and Se2Br5 seven centre-ten electron bonds in nonionic bromine adducts of selenanthrene.
Nakanishi, Warô; Hayashi, Satoko; Yamaguchi, Shigehiro; Tamao, Kohei; Chemical communications (Cambridge, England)  (2004) 140–141; doi:10.1039/b310655a

data_7102413
_publ_section_title
;
 First Br4 four centre-six electron and Se2Br5 seven centre-ten
 electron bonds in nonionic bromine adducts of selenanthrene.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              140
_journal_page_last               141
_journal_paper_doi               10.1039/b310655a
_journal_year                    2004
_chemical_formula_sum            'C48 H32 Br10 Se8'
_chemical_formula_weight         2039.50
_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             'Wed Oct  8 18:18:11 2003'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.762(3)
_cell_angle_beta                 106.388(4)
_cell_angle_gamma                79.458(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6128(5)
_cell_length_b                   13.0950(6)
_cell_length_c                   10.4855(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1363.6400
_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
_diffrn_ambient_temperature      203.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5194
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.743
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             942.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.30
_refine_diff_density_min         -2.00
_refine_ls_extinction_coef       0.0059(9)
_refine_ls_extinction_method
;
Zachariasen(1967) type 2 Gaussian isotropic
;
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00260|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0708
_reflns_number_observed          4209
_reflns_number_total             5194
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b310655a.txt
_cod_data_source_block           T_(triclinic)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00260|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) + 0.00260|Fo|^2^]'.

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

2018-12-30
Formula changed to be consistent with given Z value
                 miguel
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H16 Br5 Se4 '
_cod_database_code               7102413