Phosphorescence properties of boron β-diketiminate complexes modulated by spiro structures.
Suwa, Keisuke; Ito, Shunichiro; Tanaka, Kazuo; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d6dt00417b

data_7720789
_publ_section_title
;
 Phosphorescence properties of boron &#x3b2;-diketiminate complexes
 modulated by spiro structures.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6035
_journal_page_last               6043
_journal_paper_doi               10.1039/d6dt00417b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C39 H37 B N2 O2'
_chemical_formula_sum            'C39 H37 B N2 O2'
_chemical_formula_weight         576.51
_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
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Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
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_audit_update_record
;
2026-02-07 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4123(17)
_cell_length_b                   20.137(4)
_cell_length_c                   18.880(4)
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_cell_measurement_temperature    150
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_collection
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CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
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_computing_data_reduction
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CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9700
	          2theta: -20.0146
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9700
	          2theta: -20.0146
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         27.478
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_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1224
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0579P)^2^+0.0136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1101
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_reflns_number_gt                5752
_reflns_number_total             7110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00417b2.cif
_cod_data_source_block           Mes_cath
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720785--7720789.cif.
;
_cod_original_cell_volume        3116.7(11)
_cod_database_code               7720789
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C38(H38), C15(H15), C29(H29), C11(H11), C27(H27), C14(H14), C18(H18),
 C5(H5), C35(H35), C37(H37), C9(H9), C13(H13), C20(H20), C12(H12), C6(H6),
 C36(H36), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              95043
_olex2_submission_special_instructions 'No special instructions were received'