Arylhydrazone ligands as Cu-protectors and -catalysis promoters in the azide-alkyne cycloaddition reaction.
Mahmoud, Abdallah G.; Guedes da Silva, M Fátima C; Mahmudov, Kamran T.; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1774–1785; doi:10.1039/c8dt04771e

data_7048563
_publ_section_title
;
 Arylhydrazone ligands as Cu-protectors and -catalysis promoters in the
 azide-alkyne cycloaddition reaction.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1774
_journal_page_last               1785
_journal_paper_doi               10.1039/c8dt04771e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C46 H58 Cu N8 O18 S2'
_chemical_formula_sum            'C46 H58 Cu N8 O18 S2'
_chemical_formula_weight         1138.66
_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'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-03 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                106.232(10)
_cell_angle_beta                 102.070(10)
_cell_angle_gamma                97.821(10)
_cell_formula_units_Z            1
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_cell_length_b                   11.1918(15)
_cell_length_c                   16.739(3)
_cell_measurement_reflns_used    2383
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      2.81
_cell_volume                     1287.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.10.3'
_computing_publication_material
'SHELXL-2018/3 (Sheldrick, 2018), WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3122
_diffrn_reflns_av_unetI/netI     0.2055
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26077
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.286
_diffrn_reflns_theta_min         2.625
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       Plates
_exptl_crystal_F_000             595
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4621
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.2432
_refine_ls_R_factor_gt           0.0916
_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^)+(0.1301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1878
_reflns_number_total             4621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04771e2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 7048560--7048566.cif.'
_cod_original_cell_volume        1287.8(3)
_cod_database_code               7048563
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.994
_exptl_absorpt_special_details
'The quality of the data is poor since the crystal is thin and very weakly diffracting, therefore justifying the A-alert in the CIF report. Attempts to obtain better crystals failed. Collect data at lower temperature also failed because the thin plates cracked.'
_shelx_res_checksum              85944