Modulating absorption and charge transfer in bodipy-carbazole donor-acceptor dyads through molecular design.
Strahan, John; Popere, Bhooshan C.; Khomein, Piyachai; Pointer, Craig A.; Martin, Shea M.; Oldacre, Amanda N.; Thayumanavan, S.; Young, Elizabeth R.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8488–8501; doi:10.1039/c9dt00094a

data_7700051
_publ_section_title
;
 Modulating absorption and charge transfer in bodipy-carbazole
 donor-acceptor dyads through molecular design.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8488
_journal_page_last               8501
_journal_paper_doi               10.1039/c9dt00094a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C31 H34 B F2 N3'
_chemical_formula_sum            'C31 H34 B F2 N3'
_chemical_formula_weight         497.46
_chemical_name_systematic        mesoBDPCarb
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-21 deposited with the CCDC.    2019-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                111.34(2)
_cell_angle_beta                 105.576(18)
_cell_angle_gamma                90.796(16)
_cell_formula_units_Z            2
_cell_length_a                   10.053(4)
_cell_length_b                   11.375(4)
_cell_length_c                   12.746(6)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      3.04
_cell_volume                     1297.6(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_measurement_device_type  'Brucker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       13
_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       -16
_diffrn_reflns_number            26242
_diffrn_reflns_theta_full        27.5685
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0633 before and 0.0523 after correction. The Ratio of minimum to maximum transmission is 0.9279. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.2731
_exptl_crystal_description       Block
_exptl_crystal_F_000             528.2379
_exptl_crystal_preparation
'The crystal was grown by slow evaporation of chloroform.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.4178
_refine_diff_density_min         -0.3202
_refine_diff_density_rms         0.0660
_refine_ls_d_res_high            0.7678
_refine_ls_d_res_low             6.6900
_refine_ls_goodness_of_fit_ref   1.0396
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0396
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.4346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4474
_reflns_number_total             5976
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt00094a2.cif
_cod_data_source_block           liz3_0m_a
_cod_depositor_comments          'Adding full bibliography for 7700051.cif.'
_cod_database_code               7700051
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00b,H00c), C00P(H00d,H00e), C00U(H00n,H00o), C00W(H00v,H00w), C00Z(H00,
 Hc)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00G(H00G), C00A(H00A), C00M(H00M), C00T(H00T), C00R(H00R),
 C00H(H00H), C00J(H00J), C00Q(H00Q)
2.c Idealised Me refined as rotating group:
 C00S(H00f,H00k,H00l), C00V(H00p,H00s,H00u), C00X(H00x,H00y,H), C00Y(H00z,Ha,
 Hb), C011(H01a,H01b,H01c)
;
_olex2_submission_original_sample_id mesoBDPCarb
_olex2_submission_special_instructions 'No special instructions were received'