Symmetry-Breaking Charge Transfer in Boron Dipyridylmethene (DIPYR) Dimers
Golden, Jessica H.; Estergreen, Laura; Porter, Tyler; Tadle, Abegail C.; Sylvinson M. R., Daniel; Facendola, John W.; Kubiak, Clifford P.; Bradforth, Stephen E.; Thompson, Mark E.; ACS Applied Energy Materials 1 (2018) 1083–; doi:10.1021/acsaem.7b00214

data_4515268
_publ_section_title
;
 Symmetry-Breaking Charge Transfer in Boron Dipyridylmethene (DIPYR)
 Dimers
;
_journal_issue                   3
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              1083
_journal_paper_doi               10.1021/acsaem.7b00214
_journal_volume                  1
_journal_year                    2018
_chemical_formula_iupac          C38H24B2F4N4
_chemical_formula_sum            'C41 H31 B2 F4 N4'
_chemical_formula_weight         677.32
_chemical_name_common            bis_alpha_DIPYR
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 115.244(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.274(5)
_cell_length_b                   11.910(2)
_cell_length_c                   23.368(4)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      40.33
_cell_measurement_theta_min      2.24
_cell_volume                     6866(2)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1877
_diffrn_reflns_av_unetI/netI     0.1414
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22969
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         3.58
_diffrn_source                   'IuS microsource'
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long needle'
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.374
_refine_ls_extinction_coef       0.00019(12)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     435
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.1248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3071
_refine_ls_wR_factor_ref         0.3431
_reflns_number_gt                2428
_reflns_number_total             3589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae7b00214_si_002.cif
_cod_data_source_block           bis_alpha_DIPYR
_cod_original_cell_volume        6866.(2)
_cod_database_code               4515268
_shelx_res_checksum              49550
_shelx_hkl_checksum              79662