A dinuclear copper(I) thiodiacetate complex as an efficient and reusable ‘click’ catalyst for the synthesis of glycoconjugates
Sareen, Neha; Singh, Anoop S.; TIWARI, Vinod K K; Kant, Rajni; Bhattacharya, Subrato; Dalton Trans.  (2017) –; doi:10.1039/C7DT02346D

data_7044035
_publ_section_title
;
 A dinuclear copper(I) thiodiacetate complex as an efficient and reusable
 &#x2018;click&#x2019; catalyst for the synthesis of glycoconjugates
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02346D
_journal_year                    2017
_chemical_formula_sum            'C76 H80 Cu2 O12 P4 S'
_chemical_formula_weight         1468.42
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.438(10)
_cell_angle_beta                 94.858(12)
_cell_angle_gamma                103.183(12)
_cell_formula_units_Z            2
_cell_length_a                   13.251(2)
_cell_length_b                   13.8014(17)
_cell_length_c                   20.973(3)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5194
_cell_measurement_theta_min      2.9840
_cell_volume                     3717.2(9)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'ORTEP-3 ver2.02'
_computing_publication_material  'ORTEP-3 ver2.02'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.1502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28984
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.095
_diffrn_reflns_theta_min         2.982
_exptl_absorpt_coefficient_mu    0.745
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         16717
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6857
_reflns_number_total             16717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02346d2.cif
_cod_data_source_block           shelx
_cod_database_code               7044035
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              59