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_7127376
_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         'C24 H60 O4 P4 Zn, 2(F6 P)'
_chemical_formula_sum            'C24 H60 F12 O4 P6 Zn'
_chemical_formula_weight         891.91
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                89.995(3)
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_cell_length_b                   12.4357(12)
_cell_length_c                   30.319(3)
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev988 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
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_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -43
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_min         2.318
_diffrn_source                   'fine focus sealed tube X-ray source'
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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       plate
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1177P)^2^+0.4655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20212
_reflns_number_total             24707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           jk5220b_1_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_original_cell_volume        4058.8(7)
_cod_database_code               7127376
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              68990
_shelx_hkl_checksum              67147