Spectroscopic Studies of the Chan-Lam Amination: A Mechanism-Inspired Solution to Boronic Ester Reactivity.
Vantourout, Julien C.; Miras, Haralampos N.; Isidro-Llobet, Albert; Sproules, Stephen; Watson, Allan J. B.; Journal of the American Chemical Society 139 (2017) 4769–4779; doi:10.1021/jacs.6b12800

data_4125875
_publ_section_title
;
 Spectroscopic Studies of the Chan-Lam Amination: A Mechanism-Inspired
 Solution to Boronic Ester Reactivity.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4769
_journal_page_last               4779
_journal_paper_doi               10.1021/jacs.6b12800
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C22 H42 Cu2 N2 O12'
_chemical_formula_sum            'C22 H42 Cu2 N2 O12'
_chemical_formula_weight         653.66
_chemical_name_common            '[C5H12N]2[Cu2(OAc)6]'
_chemical_name_systematic
;
 Bis(piperidinium) hexaacetatodicopper(II)
;
_space_group_IT_number           15
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.79(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.850(10)
_cell_length_b                   9.878(8)
_cell_length_c                   18.290(11)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.054
_cell_measurement_theta_min      2.313
_cell_volume                     2929(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13606
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.9283
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+2.8979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2035
_reflns_number_total             3008
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja6b12800_si_003.cif
_cod_data_source_block           hm-ss3-a1-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4125875--4125876.cif.
;
_cod_original_cell_volume        2929(3)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4125875