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_4122778
_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                 103.740(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3914(3)
_cell_length_b                   8.7861(2)
_cell_length_c                   13.0587(3)
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.00
_cell_measurement_theta_min      2.56
_cell_volume                     1826.85(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.138
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_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.945
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle frag'
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_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0459
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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^)+(0.0880P)^2^+0.4859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2547
_reflns_number_total             3472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja508903z_si_001.cif
_cod_data_source_block           rh86r_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               4122778
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
_shelx_res_checksum              50023
_shelx_hkl_checksum              15757