Synthesis, structures, and optical properties of N-heterocycle and amino acid ester-coordinated B<sub>3</sub>H<sub>7</sub>.
Chen, Xi-Meng; Chi, Jing-Xian; Li, Yin-Yin; Ge, Yi-Wen; Wang, Peng; Wang, Hongju; Jiang, Kai; Ma, Yan-Na; Chen, Xuenian; Chemical communications (Cambridge, England) 61 (2025) 2313–2316; doi:10.1039/d4cc05845c

data_7134120
_publ_section_title
;
 Synthesis, structures, and optical properties of N-heterocycle and amino
 acid ester-coordinated B<sub>3</sub>H<sub>7</sub>.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2313
_journal_page_last               2316
_journal_paper_doi               10.1039/d4cc05845c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C6 H20 B3 N O2'
_chemical_formula_sum            'C6 H20 B3 N O2'
_chemical_formula_weight         170.66
_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   mixed
_audit_creation_date             2024-12-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-25 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.852(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6344(9)
_cell_length_b                   18.1239(16)
_cell_length_c                   7.5131(7)
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5420
_cell_measurement_theta_min      5.0850
_cell_volume                     1175.10(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.139a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.139a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.139a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -79.00 -46.00   1.00    1.27    --  -35.37 -23.00  -2.00   33
  2  \w    -33.00   3.00   1.00    1.27    --  -35.37  23.00 162.00   36
  3  \w      9.00  35.00   1.00    1.27    --  -35.37  23.00 162.00   26
  4  \w    -61.00 -36.00   1.00    1.27    --  -35.37  23.00 162.00   25
  5  \w     81.00 108.00   1.00    5.06    --  106.81 -23.00  -2.00   27
  6  \w     92.00 152.00   1.00    5.06    --  106.81  23.00 162.00   60
  7  \w   -102.00 -19.00   1.00    1.27    --  -35.37 -57.00-180.00   83
  8  \w     63.00 107.00   1.00    1.27    --   35.37 178.00-150.00   44
  9  \w    -11.00  14.00   1.00    1.27    --   35.37 -23.00  -2.00   25
 10  \w     34.00  59.00   1.00    1.27    --   35.37  23.00 162.00   25
 11  \w     77.00 108.00   1.00    1.27    --   35.37-178.00 -30.00   31
 12  \w     61.00 108.00   1.00    1.27    --   35.37-178.00 -60.00   47
 13  \w     67.00  93.00   1.00    1.27    --   35.37 178.00   0.00   26
 14  \w     51.00 125.00   1.00    5.06    --  106.81 -61.00  60.00   74
 15  \w     42.00 122.00   1.00    5.06    --  106.81 -45.00 -30.00   80
 16  \w     44.00 124.00   1.00    5.06    --  106.81 -61.00 150.00   80
 17  \w     41.00 104.00   1.00    5.06    --  106.81-111.00 -60.00   63
 18  \w     85.00 134.00   1.00    5.06    --  106.81  30.00  30.00   49
 19  \w     50.00  75.00   1.00    5.06    --  106.81-111.00  90.00   25
 20  \w     73.00  98.00   1.00    5.06    --  106.81 -94.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4533
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.293
_diffrn_reflns_theta_min         4.880
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.139a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0822
_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^)+(0.1709P)^2^+0.0214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1580
_reflns_number_total             2207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05845c2.cif
_cod_data_source_block           20241125-cjx_auto
_cod_depositor_comments
'Adding full bibliography for 7134119--7134122.cif.'
_cod_database_code               7134120
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.993
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              55620
_shelx_hkl_checksum              95043
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;