The influence of charge transfer on the emissive properties of pyridine dipyrrolide bismuth complexes.
Deuter, Katharina L.; Vollmar, Katharina; Rieser, Jan; Linseis, Michael; Winter, Rainer F.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9921–9929; doi:10.1039/d5dt00869g

data_7718839
_publ_section_title
;
 The influence of charge transfer on the emissive properties of pyridine
 dipyrrolide bismuth complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9921
_journal_page_last               9929
_journal_paper_doi               10.1039/d5dt00869g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C41 H29 F6 N3 O2)'
_chemical_formula_sum            'C41 H29 F6 N3 O2'
_chemical_formula_weight         709.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-09 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                76.661(3)
_cell_angle_beta                 86.494(4)
_cell_angle_gamma                73.816(4)
_cell_formula_units_Z            4
_cell_length_a                   10.4040(5)
_cell_length_b                   17.6293(7)
_cell_length_c                   18.7104(9)
_cell_measurement_reflns_used    11844
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.32
_cell_volume                     3206.8(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      '484 frames, detector distance = 60 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23084
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.978
_diffrn_reflns_theta_min         2.482
_diffrn_source
'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.8504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00056(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         12064
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1064
_reflns_d_resolution_high        0.813
_reflns_d_resolution_low         8.252
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              23
_reflns_limit_l_min              -22
_reflns_number_gt                5839
_reflns_number_total             12064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00869g2.cif
_cod_data_source_block           kd77
_cod_depositor_comments
'Adding full bibliography for 7718839--7718844.cif.'
_cod_database_code               7718839
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.989
_olex2_refinement_description
;
1. Restrained distances
 F5-C41 \\sim F5A-C41 \\sim F4A-C41 \\sim F6-C41 \\sim F6A-C41 \\sim F4-C41
 with sigma of 0.001
 F1-C21A \\sim F1A-C21 \\sim F3A-C21 \\sim F3-C21A \\sim F2-C21A \\sim F2A-C21
\\sim F5-C41 \\sim F4A-C41A
 \\sim F5A-C41A \\sim F6-C41 \\sim F6A-C41A \\sim F4-C41
 with sigma of 0.001
 C35-C40A \\sim C35-C40
 with sigma of 0.02
 C35-C36A \\sim C35-C36
 with sigma of 0.02
 C40A-C39A \\sim C40-C39
 with sigma of 0.02
 C36A-C37A \\sim C36-C37
 with sigma of 0.02
 C35-C39A \\sim C35-C39
 with sigma of 0.04
 C35-C37A \\sim C35-C37
 with sigma of 0.04
 C39A-C37A \\sim C39-C37
 with sigma of 0.04
 C39A-C41 \\sim C39-C41
 with sigma of 0.04
 C39A-C41A \\sim C39-C41A
 with sigma of 0.04
 C37A-C41 \\sim C37-C41
 with sigma of 0.04
 C37A-C41A \\sim C37-C41A
 with sigma of 0.04
 C39A-C38A \\sim C39-C38
 with sigma of 0.02
 C37A-C38A \\sim C37-C38
 with sigma of 0.02
 C41-C38A \\sim C41-C38
 with sigma of 0.02
 C40A-C38A \\sim C40-C38
 with sigma of 0.04
 C36A-C38A \\sim C36-C38
 with sigma of 0.04
 C16A-C15 \\sim C16-C15
 with sigma of 0.02
 C16A-C17A \\sim C16-C17
 with sigma of 0.02
 C15-C20A \\sim C15-C20
 with sigma of 0.02
 C17A-C18A \\sim C17-C18
 with sigma of 0.02
 C18A-C19A \\sim C18-C19
 with sigma of 0.02
 C18A-C21A \\sim C18-C21A
 with sigma of 0.02
 C18A-C21 \\sim C18-C21
 with sigma of 0.02
 C20A-C19A \\sim C20-C19
 with sigma of 0.02
 C16A-C18A \\sim C16-C18
 with sigma of 0.04
 C15-C17A \\sim C15-C17
 with sigma of 0.04
 C15-C19A \\sim C15-C19
 with sigma of 0.04
 C17A-C19A \\sim C17-C19
 with sigma of 0.04
 C17A-C21A \\sim C17-C21A
 with sigma of 0.04
 C17A-C21 \\sim C17-C21
 with sigma of 0.04
 C18A-C20A \\sim C18-C20
 with sigma of 0.04
 C19A-C21A \\sim C19-C21A
 with sigma of 0.04
 C19A-C21 \\sim C19-C21
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 C40, C39, C38, C37, C36, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40A, C39A, C38A, C37A, C36A, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C20, C19, C18, C17, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C40A)=Sof(H40A)=Sof(C36A)=Sof(H36A)=Sof(C39A)=Sof(H39A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(F6A)=Sof(F5A)=Sof(F4A)=Sof(F2A)=Sof(F1A)=Sof(F3A)=
 Sof(C41A)=Sof(C21)=1-FVAR(1)
 Sof(C41)=Sof(C21A)=Sof(F6)=Sof(F4)=Sof(F5)=Sof(F3)=Sof(F1)=Sof(F2)=Sof(C36)=
 Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C19)=Sof(H19)=Sof(C18)=Sof(C17)=Sof(H17)=Sof(C16)=
 Sof(H16)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C20A)=Sof(H20A)=
 Sof(C19A)=Sof(H19A)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6A), N1(H1), N4(H4), C81(H81), C16A(H16A), C22(H22), C51(H51),
 C10(H10), C60(H60), C43(H43), C9(H9), C80(H80), C67(H67), C74(H74), C26(H26),
 C50(H50), C12(H12), C2(H2), C54(H54), C58(H58), C32(H32), C61(H61), C57(H57),
 C29(H29), C71(H71), C53(H53), C17A(H17A), C33(H33), C6(H6), C30(H30), C47(H47),
  C70(H70), C78(H78), C1(H1A), C13(H13), C42(H42), C63(H63), C40A(H40A),
 C36A(H36A), C73(H73), C77(H77), C20A(H20A), C19A(H19A), C39A(H39A), C37A(H37A),
  C36(H36), C37(H37), C39(H39), C40(H40), C20(H20), C19(H19), C17(H17), C16(H16)
4.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C55(H55A,H55B,H55C), C14(H14A,H14B,H14C), C75(H75A,H75B,
 H75C)
;
_shelx_res_checksum              40620
_shelx_hkl_checksum              47231
_olex2_submission_special_instructions 'No special instructions were received'