Enhanced Electrical Conductivity in a Substitutionally Doped Spiro-bis(phenalenyl)boron Radical Molecular Solid.
Pal, Sushanta K.; Bag, Pradip; Itkis, Mikhail E.; Tham, Fook S.; Haddon, Robert C.; Journal of the American Chemical Society 136 (2014) 14738–14741; doi:10.1021/ja508903z

data_4122773
_publ_section_title
;
 Enhanced Electrical Conductivity in a Substitutionally Doped
 Spiro-bis(phenalenyl)boron Radical Molecular Solid.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14738
_journal_page_last               14741
_journal_paper_doi               10.1021/ja508903z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C26 H14 B O4'
_chemical_formula_weight         401.18
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.194(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2248(10)
_cell_length_b                   8.8585(5)
_cell_length_c                   13.0907(8)
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.58
_cell_volume                     1831.83(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21061
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.097
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_exptl_crystal_colour            black
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle frag'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.143
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0482
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.4831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1872
_reflns_number_total             2800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja508903z_si_005.cif
_cod_data_source_block           rh260_0m
_cod_depositor_comments
;Adding full bibliography for 4122772--4122781.cif.

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 
;
_cod_database_code               4122773
_shelx_estimated_absorpt_t_min   0.949
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_shelxl_version_number           2013-4
_shelx_res_checksum              19705
_shelx_hkl_checksum              18238