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_4122772
_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                 103.144(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1996(7)
_cell_length_b                   8.8498(4)
_cell_length_c                   13.0994(5)
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      2.58
_cell_volume                     1828.77(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21458
_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
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle frag'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.081
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0708
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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^)+(0.0602P)^2^+0.7984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1913
_reflns_number_total             2799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja508903z_si_002.cif
_cod_data_source_block           rh242new_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               4122772
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
_shelx_res_checksum              94382
_shelx_hkl_checksum              44211