Maleimide fused boron-fluorine complexes: synthesis, photophysical and electrochemical properties.
Thale, Pranila B.; Borase, Pravin N.; Shankarling, Ganapati S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13947–13954; doi:10.1039/c5dt01339a

data_7035559
_publ_section_title
;
 Maleimide fused boron-fluorine complexes: synthesis, photophysical and
 electrochemical properties.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13947
_journal_page_last               13954
_journal_paper_doi               10.1039/c5dt01339a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C26 H17 B F2 N2 O'
_chemical_formula_weight         422.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc14433h
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-27 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0852(4)
_cell_length_b                   12.5966(4)
_cell_length_c                   14.3350(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1978.94(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  BRUKER
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13660
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.638
_diffrn_reflns_theta_min         4.697
_exptl_absorpt_coefficient_mu    0.816
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform and acetone'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.7340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3212
_reflns_number_total             3482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01339a2.cif
_cod_data_source_block           BF3_I_0m
_cod_depositor_comments          'Adding full bibliography for 7035559.cif.'
_cod_database_code               7035559
_shelxl_version_number           2013-3
_shelx_res_checksum              49167