Water-Compatible Synthesis of 1,2,3-Triazoles under Ultrasonic Conditions by a Cu(I) Complex-Mediated Click Reaction.
Castillo, Juan-Carlos; Bravo, Nestor-Fabian; Tamayo, Lenka-Victoria; Mestizo, Paula-Daniela; Hurtado, John; Macías, Mario; Portilla, Jaime; ACS omega 5 (2020) 30148–30159; doi:10.1021/acsomega.0c04592

data_4518230
_publ_section_title
;
 Water-Compatible Synthesis of 1,2,3-Triazoles under Ultrasonic Conditions
 by a Cu(I) Complex-Mediated Click Reaction.
;
_journal_issue                   46
_journal_name_full               'ACS omega'
_journal_page_first              30148
_journal_page_last               30159
_journal_paper_doi               10.1021/acsomega.0c04592
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4 [+solvent]'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 108.602(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3661(16)
_cell_length_b                   16.0719(14)
_cell_length_c                   27.117(3)
_cell_measurement_reflns_used    8933
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.7770
_cell_measurement_theta_min      3.6840
_cell_volume                     7586.2(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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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)
;
_computing_data_reduction
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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)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3072
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38232
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.117
_diffrn_reflns_theta_min         2.983
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0450P)^2^+7.0067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6399
_reflns_number_total             8330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c04592_si_003.cif
_cod_data_source_block           shelxs_sq_2
_cod_depositor_comments
'Adding full bibliography for 4518230--4518231.cif.'
_cod_original_sg_symbol_Hall     -I2yc
_cod_original_sg_symbol_H-M      I2/c
_cod_database_code               4518230
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.763
_shelx_res_checksum              61993
_shelx_hkl_checksum              69954
_shelx_fab_checksum              54093