Electronic Structure of π-Conjugated Redox Systems with Borane/Borataalkene End Groups
Jan Fiedler; Stanislav Zališ; Axel Klein; Fridmann M. Hornung; Wolfgang Kaim; Inorganic Chemistry 35 (1996) 3039–3043; doi:10.1021/ic951482w

data_4323815
_publ_contact_author
;
        Prof. Dr. W. Kaim
        Institute of Inorganic Chemistry
        University of Stuttgart
        Pfaffenwaldring 55
        D-70550 Stuttgart
        Germany
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_publ_contact_author_email       ak-kaim@rus.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4241'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
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 Electronic Structure of \p-Conjugated Redox Systems with
 Borane/Borataalkene End Groups
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3039
_journal_page_last               3043
_journal_paper_doi               10.1021/ic951482w
_journal_volume                  35
_journal_year                    1996
_chemical_formula_analytical     'C24 H27 B'
_chemical_formula_moiety         'C24 H27 B'
_chemical_formula_structural     'C24 H27 B'
_chemical_formula_sum            'C24 H27 B'
_chemical_formula_weight         326.27
_chemical_name_common            Dimesityl-phenyl-borane
_chemical_name_systematic        Dimesityl-phenyl-borane
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.324(3)
_cell_length_b                   9.143(2)
_cell_length_c                   16.303(3)
_cell_volume                     1962.0(7)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXTL-Plus X-Disk'
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(3)
_diffrn_measurement_device       Siemens-P4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2984
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.864
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'aromatic hydrogens located; rest riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1432
_refine_ls_wR_factor_obs         0.1318
_reflns_number_observed          1335
_reflns_number_total             2355
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951482w.cif
_cod_data_source_block           B1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4323815