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_7127371
_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_sum            'C24 H39 B Br N5 Zn'
_chemical_formula_weight         553.69
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                83.305(2)
_cell_angle_beta                 63.943(2)
_cell_angle_gamma                73.559(2)
_cell_formula_units_Z            2
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_cell_length_b                   11.4206(7)
_cell_length_c                   12.3188(7)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3248
_cell_measurement_theta_min      2.4537
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_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22737
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.156
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
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_exptl_absorpt_coefficient_mu    2.464
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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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_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6327
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0420P)^2^+1.1443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5117
_reflns_number_total             6327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           JK5157_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_original_cell_volume        1320.42(13)
_cod_database_code               7127371
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.740
_shelx_res_checksum              12817
_shelx_hkl_checksum              48645