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_7134119
_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         'C9 H13 B3 Cl N'
_chemical_formula_sum            'C9 H13 B3 Cl N'
_chemical_formula_weight         203.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                 110.990(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6443(4)
_cell_length_b                   6.7370(3)
_cell_length_c                   10.0988(5)
_cell_measurement_reflns_used    1286
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.6760
_cell_measurement_theta_min      4.6800
_cell_volume                     549.09(5)
_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    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.00
_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    -55.00  10.00   1.00    1.00    --  -35.62  37.00  92.00   65
  2  \w    -69.00 -29.00   1.00    1.00    --  -35.62 -37.00 -63.00   40
  3  \w   -104.00 -70.00   1.00    1.00    --  -35.62 -37.00 -63.00   34
  4  \w     36.00  61.00   1.00    1.00    --   35.62  37.00  92.00   25
  5  \w     39.00 126.00   1.00    2.04    --  106.81 -37.00 -63.00   87
  6  \w    100.00 173.00   1.00    2.04    --  106.81  37.00  92.00   73
  7  \w    -31.00  44.00   1.00    1.00    --   35.62 -57.00-180.00   75
  8  \w      1.00  26.00   1.00    1.00    --   35.62 -37.00 -63.00   25
  9  \w     36.00 102.00   1.00    1.00    --   35.62  57.00 -90.00   66
 10  \w     49.00  76.00   1.00    2.04    --  106.81 -95.00  90.00   27
 11  \w     77.00 122.00   1.00    2.04    --  106.81 -45.00-150.00   45
 12  \w     50.00 100.00   1.00    2.04    --  106.81 -95.00 -30.00   50
 13  \w    115.00 142.00   1.00    2.04    --  106.81 178.00 -30.00   27
 14  \w     80.00 107.00   1.00    2.04    --  106.81 178.00 -30.00   27
 15  \w    113.00 140.00   1.00    2.04    --  106.81  77.00   0.00   27
 16  \w     79.00 104.00   1.00    2.04    --  106.81 -95.00  90.00   25
 17  \w     41.00 109.00   1.00    2.04    --  106.81 -30.00 150.00   68
 18  \w     40.00 104.00   1.00    2.04    --  106.81-111.00 -60.00   64
;
_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  0.0175
_diffrn_reflns_av_unetI/netI     0.0248
_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       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2202
_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         71.288
_diffrn_reflns_theta_min         4.690
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94588
_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    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0844P)^2^+0.1538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1012
_reflns_number_total             1140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05845c2.cif
_cod_data_source_block           202314-cjx-8cl_auto
_cod_depositor_comments
'Adding full bibliography for 7134119--7134122.cif.'
_cod_database_code               7134119
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.775
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8)
;
_shelx_res_checksum              89878
_shelx_hkl_checksum              45577
_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
;