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_1568974
_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 Cl6 Ga2 N2 O'
_chemical_formula_sum            'C28 H41 B Cl6 Ga2 N2 O'
_chemical_formula_weight         784.58
_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             2023-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                76.655(13)
_cell_angle_beta                 88.743(12)
_cell_angle_gamma                66.846(13)
_cell_formula_units_Z            2
_cell_length_a                   10.613(4)
_cell_length_b                   11.052(4)
_cell_length_c                   18.616(7)
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.28
_cell_volume                     1947.7(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            115182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.099
_diffrn_reflns_theta_min         2.093
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.8574. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.054
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         12343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+3.2286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9496
_reflns_number_total             12343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01544k2.cif
_cod_data_source_block           mo_gk_bhgawater_0m_a
_cod_depositor_comments
'Adding full bibliography for 1568972--1568974.cif.'
_cod_database_code               1568974
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C30(H30), C26(H26), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C9(H9), C25(H25), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C6(H6A,H6B,H6C), C7(H7A,H7B,
 H7C)
;
_shelx_res_checksum              10120
_shelx_hkl_checksum              37180
_shelx_fab_checksum              37903
_olex2_submission_special_instructions 'No special instructions were received'