Synthesis and structural features of a series of Cu(i) furan-2-thiocarboxylate complexes: efficient “click” catalysts for the synthesis of glycoconjugates and glycocluster
Kumar, Krishna; Agrahari, Anand K.; Pratap, Rajesh; Tiwari, Vinod K.; Bhattacharya, Subrato; New Journal of Chemistry 46 (2022) 18471–18481; doi:10.1039/D2NJ03433F

data_7061805
_publ_section_title
;
 Synthesis and structural features of a series of Cu(i)
 furan-2-thiocarboxylate complexes: efficient &#x201C;click&#x201D;
 catalysts for the synthesis of glycoconjugates and glycocluster
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18471
_journal_page_last               18481
_journal_paper_doi               10.1039/D2NJ03433F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C62 H50 Cu2 O4 P4 S2'
_chemical_formula_sum            'C62 H54 Cu2 O4 P4 S2'
_chemical_formula_weight         1174.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-03 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.882(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6525(9)
_cell_length_b                   10.3327(3)
_cell_length_c                   22.7374(8)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.309
_cell_measurement_theta_min      2.325
_cell_volume                     5254.2(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0890
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         3.172
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.7573.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0429P)^2^+9.7151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4999
_reflns_number_total             6541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03433f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061802--7061806.cif.'
_cod_database_code               7061805
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.755
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C14(H14), C24(H24), C25(H25), C32(H32), C8(H8), C30(H30),
 C16(H16), C31(H31), C15(H15), C10(H10), C18(H18), C11(H11), C28(H28), C20(H20),
  C12(H12), C19(H19), C23(H23), C17(H17), C9(H9), C29(H29), C3(H3), C4(H4),
 C5(H5)
;
_shelx_res_checksum              50609
_olex2_submission_special_instructions 'No special instructions were received'