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_7134121
_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         'C11 H16 B3 N'
_chemical_formula_sum            'C11 H16 B3 N'
_chemical_formula_weight         194.68
_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   mixed
_audit_creation_date             2024-12-24
_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                100.947(3)
_cell_angle_beta                 106.184(4)
_cell_angle_gamma                96.479(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9433(4)
_cell_length_b                   9.1729(3)
_cell_length_c                   15.5599(5)
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.2990
_cell_measurement_theta_min      5.1690
_cell_volume                     1184.83(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.975
_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   -102.00 -77.00   1.00    1.00    --  -35.62-162.00 -69.00   25
  2  \w    -65.00 -40.00   1.00    1.00    --  -35.62 117.00 168.00   25
  3  \w    -92.00 -67.00   1.00    1.00    --  -35.62 162.00 -41.00   25
  4  \w     23.00  82.00   1.00    1.00    --   35.62-117.00  81.00   59
  5  \w     80.00 105.00   1.00    1.00    --   35.62-162.00 -69.00   25
  6  \w     40.00 110.00   1.00    1.00    --  106.81-117.00  81.00   70
  7  \w    100.00 137.00   1.00    1.00    --  106.81-162.00 -69.00   37
  8  \w    103.00 129.00   1.00    1.00    --  106.81 117.00 168.00   26
  9  \w     95.00 127.00   1.00    1.00    --  106.81 162.00 -41.00   32
 10  \w   -107.00 -81.00   1.00    1.00    --  -35.62-178.00   0.00   26
 11  \w   -105.00 -53.00   1.00    1.00    --  -35.62 -38.00  60.00   52
 12  \w    -74.00 -19.00   1.00    1.00    --  -35.62 -38.00 -30.00   55
 13  \w    -78.00 -39.00   1.00    1.00    --  -35.62-178.00   0.00   39
 14  \w     30.00 103.00   1.00    1.00    --   35.62  38.00 -30.00   73
 15  \w    -33.00  39.00   1.00    1.00    --   35.62 -38.00 150.00   72
 16  \w     81.00 107.00   1.00    1.00    --   35.62 178.00  60.00   26
 17  \w    -21.00  62.00   1.00    1.00    --   35.62 -77.00-120.00   83
 18  \w    117.00 175.00   1.00    1.00    --  106.81  45.00-150.00   58
 19  \w     77.00 108.00   1.00    1.00    --  106.81-111.00 -60.00   31
 20  \w     89.00 141.00   1.00    1.00    --  106.81 178.00  90.00   52
 21  \w     41.00  85.00   1.00    1.00    --  106.81-111.00 -90.00   44
 22  \w    109.00 173.00   1.00    1.00    --  106.81  77.00 150.00   64
 23  \w    109.00 135.00   1.00    1.00    --  106.81  77.00  90.00   26
 24  \w     89.00 171.00   1.00    1.00    --  106.81  61.00-120.00   82
 25  \w     51.00  77.00   1.00    1.00    --  106.81 -30.00  90.00   26
 26  \w     37.00 104.00   1.00    1.00    --  106.81 -95.00  90.00   67
 27  \w    148.00 173.00   1.00    1.00    --  106.81 111.00 -60.00   25
 28  \w    111.00 155.00   1.00    1.00    --  106.81 111.00  30.00   44
 29  \w    145.00 174.00   1.00    1.00    --  106.81  77.00  90.00   29
 30  \w     50.00 124.00   1.00    1.00    --  106.81 -45.00  60.00   74
 31  \w     85.00 126.00   1.00    1.00    --  106.81 -30.00  90.00   41
 32  \w    114.00 174.00   1.00    1.00    --  106.81 111.00  60.00   60
 33  \w     51.00  76.00   1.00    1.00    --  106.81-111.00  30.00   25
 34  \w     96.00 174.00   1.00    1.00    --  106.81  45.00 120.00   78
;
_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  0.0171
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8764
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.314
_diffrn_reflns_theta_min         4.988
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0552P)^2^+0.1546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3907
_reflns_number_total             4485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05845c2.cif
_cod_data_source_block           20231213-cjx_auto
_cod_depositor_comments
'Adding full bibliography for 7134119--7134122.cif.'
_cod_database_code               7134121
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
;
_shelx_res_checksum              28065
_shelx_hkl_checksum              34287
_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
;