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_7061803
_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         'C59 H49 Cu2 O2 P3 S2'
_chemical_formula_sum            'C59 H49 Cu2 O2 P3 S2'
_chemical_formula_weight         1074.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-02
_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                94.877(2)
_cell_angle_beta                 96.169(2)
_cell_angle_gamma                98.945(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7869(8)
_cell_length_b                   13.8449(10)
_cell_length_c                   19.7100(16)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.25
_cell_volume                     2608.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         2.442
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
The Ratio of minimum to maximum transmission is 0.8531.
;
_exptl_crystal_colour            greenish-yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10733
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0274P)^2^+1.4875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8424
_reflns_number_total             10733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03433f2.cif
_cod_data_source_block           ek_4_y_0m
_cod_depositor_comments
'Adding full bibliography for 7061802--7061806.cif.'
_cod_database_code               7061803
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.774
_shelx_estimated_absorpt_t_min   0.706
_olex2_refinement_description
;
1. Rigid bond restraints
 S2, Cu01, Cl1, Cu02, P3
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
2. Others
 Fixed Sof: O2A(0.5) C03A(0.5) H03A(0.5) O2B(0.5) C03B(0.5) H03B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C04(H04), C8(H8), C6(H6), C14(H14), C26(H26), C2(H2), C32(H32), C5(H5),
 C12(H12), C38(H38), C33(H33), C9(H9), C20(H20), C36(H36), C56(H56), C22(H22),
 C23(H23), C03A(H03A), C30(H30), C24(H24), C34(H34), C52(H52), C11(H11),
 C10(H10), C4(H4), C18(H18), C29(H29), C44(H44), C05(H05), C55(H55), C28(H28),
 C21(H21), C48(H48), C17(H17), C15(H15), C35(H35), C39(H39), C16(H16), C54(H54),
  C27(H27), C42(H42), C3(H3), C53(H53), C40(H40), C47(H47), C45(H45), C46(H46),
 C41(H41), C03B(H03B)
;
_shelx_res_checksum              11511
_olex2_submission_special_instructions 'No special instructions were received'