Mobility of Lewis acids within the secondary coordination sphere: toward a model for cooperative substrate binding.
Kiernicki, John J.; Norwine, Emily E.; Lovasz, Myles A.; Zeller, Matthias; Szymczak, Nathaniel K.; Chemical communications (Cambridge, England) 56 (2020) 13105–13108; doi:10.1039/d0cc05121g

data_7127375
_publ_section_title
;
 Mobility of Lewis acids within the secondary coordination sphere: toward
 a model for cooperative substrate binding.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13105
_journal_page_last               13108
_journal_paper_doi               10.1039/d0cc05121g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C23 H38 B Br2 N5 Zn, C6 H6'
_chemical_formula_sum            'C29 H44 B Br2 N5 Zn'
_chemical_formula_weight         698.69
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_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
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_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                105.494(2)
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_reflns_limit_l_min       -19
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     4
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_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0329P)^2^+0.3324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7716
_reflns_number_total             11627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           ML73_2_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_database_code               7127375
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.684
_shelx_res_checksum              25710
_shelx_hkl_checksum              96969