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_7720785
_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         '2(C45 H41 B N2), C6 H12'
_chemical_formula_sum            'C96 H94 B2 N4'
_chemical_formula_weight         1325.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2026-02-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-07 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.271(3)
_cell_length_b                   15.990(3)
_cell_length_c                   33.520(6)
_cell_measurement_reflns_used    25112
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7649(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction
;
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: 44.9262
	          2theta: -20.0639
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: 44.9262
	          2theta: -20.0639
;
_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 Loop
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            61057
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.094
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2832
_exptl_crystal_preparation       Loop
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 5279 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         17527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0789P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                15278
_reflns_number_total             17527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00417b2.cif
_cod_data_source_block           Mes_FL
_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        7649(2)
_cod_database_code               7720785
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.983
_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:
 C5C(H5CA,H5CB), C4C(H4CA,H4CB)
2.b Aromatic/amide H refined with riding coordinates:
 C35B(H35B), C2A(H2A), C27A(H27A), C2B(H2B), C35A(H35A), C36B(H36B),
 C27B(H27B), C14B(H14B), C15B(H15B), C44B(H44B), C18B(H18B), C45B(H45B),
 C45A(H45A), C15A(H15A), C36A(H36A), C5B(H5B), C38B(H38B), C20A(H20A),
 C11B(H11B), C37A(H37A), C37B(H37B), C6B(H6B), C18A(H18A), C29B(H29B),
 C29A(H29A), C44A(H44A), C38A(H38A), C9B(H9B), C12B(H12B), C7B(H7B), C20B(H20B),
  C13A(H13A), C42A(H42A), C12A(H12A), C11A(H11A), C14A(H14A), C5A(H5A),
 C43B(H43B), C13B(H13B), C43A(H43A), C8B(H8B), C42B(H42B), C9A(H9A), C8A(H8A),
 C6A(H6A), C7A(H7A), C3C(H3C), C2C(H2C)
2.c Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C31A(H31A,H31B,H31C), C24A(H24A,H24B,H24C), C31B(H31D,
 H31E,H31F), C33A(H33A,H33B,H33C), C22B(H22D,H22E,H22F), C24B(H24D,H24E,H24F),
 C33B(H33D,H33E,H33F), C32A(H32A,H32B,H32C), C23A(H23A,H23B,H23C), C23B(H23D,
 H23E,H23F), C32B(H32D,H32E,H32F), C1C(H1CA,H1CB,H1CC), C6C(H6CA,H6CB,H6CC)
;
_shelx_res_checksum              2591
_olex2_submission_special_instructions 'No special instructions were received'