Taming the parent oxoborane.
Kundu, Gargi; Amrutha, P. R.; Raj, K. Vipin; Tothadi, Srinu; Vanka, Kumar; Sen, Sakya S.; Chemical science 14 (2023) 5894–5898; doi:10.1039/d3sc01544k

data_1568973
_publ_section_title
;
 Taming the parent oxoborane.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              5894
_journal_page_last               5898
_journal_paper_doi               10.1039/d3sc01544k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H41 B Cl3 Ga N2 O2, C H2 CL2'
_chemical_formula_sum            'C29 H43 B Cl5 Ga N2 O2'
_chemical_formula_weight         709.43
_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
_audit_creation_date             2023-04-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-04-21 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.793(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6403(13)
_cell_length_b                   16.180(2)
_cell_length_c                   10.8244(12)
_cell_measurement_reflns_used    1916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.50
_cell_volume                     1730.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            58209
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.061
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.1512
_exptl_absorpt_correction_T_min  0.0961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.246
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0363P)^2^+16.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3863
_reflns_number_total             4107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01544k2.cif
_cod_data_source_block           mo_5BCl2AlCl3_0ma
_cod_depositor_comments
'Adding full bibliography for 1568972--1568974.cif.'
_cod_database_code               1568973
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.839
_olex2_refinement_description
;
1. Restrained distances
 O1-H1
 0.94 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H17A(0.5) H17B(0.5)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_shelx_res_checksum              9927
_shelx_hkl_checksum              81664
_olex2_submission_special_instructions 'No special instructions were received'