Dicopper Cu(I)Cu(I) and Cu(I)Cu(II) Complexes in Copper-Catalyzed Azide-Alkyne Cycloaddition.
Ziegler, Micah S.; Lakshmi, K. V.; Tilley, T. Don; Journal of the American Chemical Society 139 (2017) 5378–5386; doi:10.1021/jacs.6b13261

data_4126156
_publ_section_title
;
 Dicopper Cu(I)Cu(I) and Cu(I)Cu(II) Complexes in Copper-Catalyzed
 Azide-Alkyne Cycloaddition.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5378
_journal_page_last               5386
_journal_paper_doi               10.1021/jacs.6b13261
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C46 H34 Cu2 F2 N9, C2 F6 N1 O4 S2'
_chemical_formula_sum            'C48 H34 Cu2 F8 N10 O4 S2'
_chemical_formula_weight         1158.05
_chemical_name_common
'[Cu2((1,4-bis(4-tolyl)-1,2,3-triazolide)DPFN](NTf2)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 95.3890(10)
_cell_angle_gamma                90
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_cell_length_b                   29.7197(7)
_cell_length_c                   16.1655(4)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.34
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_computing_cell_refinement       'Bruker APEX2 v. 2014.11-0'
_computing_data_collection       'Bruker APEX2 v. 2014.11-0'
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_computing_molecular_graphics    ORTEP-32
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_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       35
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_min         1.370
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7138
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0422P)^2^+6.2791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                7624
_reflns_number_total             8605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b13261_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4126156
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              25174
_shelx_hkl_checksum              36442