Blue Emissive Amidinate Based Tetra coordinate Boron Compounds
Kannan, Ramkumar; Nayak, Prakash; Arumugam, Ramar; Krishna Rao, D.; Mote, Kaustubh R.; Murali, Anna Chandrasekar; Venkatasubbaiah, Krishnan; Chandrasekhar, Vadapalli; Dalton Transactions  (2023) –; doi:10.1039/D3DT03378C

data_7714270
_publ_section_title
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 Blue Emissive Amidinate Based Tetra coordinate Boron Compounds
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03378C
_journal_year                    2023
_chemical_formula_moiety         'C23 H27 B F2 N2'
_chemical_formula_sum            'C23 H27 B F2 N2'
_chemical_formula_weight         380.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
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2023-10-20 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 102.996(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8480(9)
_cell_length_b                   9.1474(6)
_cell_length_c                   20.2739(13)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3490
_cell_measurement_theta_min      3.0290
_cell_volume                     2141.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1940
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20843
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.841
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       Needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1544P)^2^+0.1759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2490
_reflns_number_total             3702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03378c2.cif
_cod_data_source_block           3-BF2
_cod_database_code               7714270
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C21 \\sim C20-C21A
 with sigma of 0.02
 C20-C22 \\sim C20-C22A
 with sigma of 0.02
 C20-C23 \\sim C20-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23: within 3A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 3A
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C21A \\sim C22A \\sim C23A: within 3A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 3A
4. Others
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C6(H6), C11(H11), C3(H3), C10(H10), C4(H4), C8(H8), C9(H9)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C21A(H21D,H21E,H21F),
 C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F)
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_shelx_res_checksum              62938
_olex2_submission_special_instructions 'No special instructions were received'