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_4515267
_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_moiety         'C22 H16 B2 F4 N4'
_chemical_formula_sum            'C22 H16 B2 F4 N4'
_chemical_formula_weight         434.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 110.1700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8505(5)
_cell_length_b                   12.9199(6)
_cell_length_c                   13.3596(6)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5796
_cell_measurement_theta_min      2.2633
_cell_volume                     1920.01(15)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_min         1.831
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'light gold'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.490
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0606P)^2^+0.5782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5254
_reflns_number_total             5886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae7b00214_si_003.cif
_cod_data_source_block           bisBODIPYR
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515267
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              66456
_shelx_hkl_checksum              41062