Synthesis and crystal structure of bis-(9-mesityl-9,10-di-hydro-10-aza-9-borabenzo[<i>h</i>]quinolinato-κ<sup>2</sup><i>N</i><sup>1</sup>,<i>N</i><sup>10</sup>)zinc(II).
Appiarius, Yannik; Puylaert, Pim; Staubitz, Anne; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1063–1066; doi:10.1107/S2056989023009192

data_2022924
_publ_section_title
;
 Synthesis and crystal structure of
 bis-(9-mesityl-9,10-di-hydro-10-aza-9-borabenzo[<i>h</i>]quinolinato-&#x3ba;<sup>2</sup><i>N</i><sup>1</sup>,<i>N</i><sup>10</sup>)zinc(II).
;
_journal_coeditor_code           DJ2071
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1063
_journal_page_last               1066
_journal_paper_doi               10.1107/S2056989023009192
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Zn (C20 H18 B1 N2)2]'
_chemical_formula_moiety         'C40 H36 B2 N4 Zn'
_chemical_formula_sum            'C40 H36 B2 N4 Zn'
_chemical_formula_weight         659.72
_chemical_name_systematic
Bis(9-mesityl-9,10-dihydro-10-aza-9-borabenzo[<i>h</i>]quinolinato-\k^2^<i>N</i>^1^,<i>N</i>^10^)zinc(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.172(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0425(14)
_cell_length_b                   9.8589(6)
_cell_length_c                   17.1167(9)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.35
_cell_measurement_theta_min      2.75
_cell_volume                     3264.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009),
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95271
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.865
_diffrn_reflns_theta_min         2.753
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0416P)^2^+3.4887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                5466
_reflns_number_total             6577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2071sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022924.cif.'
_cod_database_code               2022924
_cod_database_fobs_code          2022924
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.932
_shelx_hkl_checksum              56289
_shelx_res_checksum              73644