Copper-mediated reduction of azides under seemingly oxidising conditions: catalytic and computational studies
Zelenay, Benjamin; Besora, Maria; Monasterio, Zaira; Ventura-Espinosa, David; White, Andrew J. P.; Maseras, Feliu; Díez-González, Silvia; Catalysis Science & Technology 8 (2018) 5763–; doi:10.1039/C8CY00515J

data_1550035
_publ_section_title
;
 Copper-mediated reduction of azides under seemingly oxidising conditions:
 catalytic and computational studies
;
_journal_issue                   22
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5763
_journal_paper_doi               10.1039/C8CY00515J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C36 H44 Cu N4, C F3 O3 S'
_chemical_formula_sum            'C37 H44 Cu F3 N4 O3 S'
_chemical_formula_weight         745.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                89.693(4)
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_cell_measurement_temperature    233(2)
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_cell_volume                     1884.64(16)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
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_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.984
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.689
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; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       blocks
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7408
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0510P)^2^+0.9974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5713
_reflns_number_total             7408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cy00515j2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 1550033--1550035.cif.'
_cod_database_code               1550035
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63086