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_7061802
_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         'C41 H33 Cu O2 P2 S'
_chemical_formula_sum            'C41 H33 Cu O2 P2 S'
_chemical_formula_weight         715.22
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-08-27 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                86.345(3)
_cell_angle_beta                 77.196(3)
_cell_angle_gamma                74.115(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1599(8)
_cell_length_b                   12.7943(11)
_cell_length_c                   13.7766(11)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.309
_cell_measurement_theta_min      2.325
_cell_volume                     1679.6(2)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      273.15
_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  0.0676
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33224
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.868
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.844
_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_density_diffrn    1.414
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0239P)^2^+1.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7157
_reflns_number_total             8345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03433f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
Adding full bibliography for 7061802--7061806.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         357.61
_cod_original_formula_moiety         '0.5(C41 H33 Cu O2 P2 S)'
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C20.50 H16.50 Cu0.50 O P S0.50'
_cod_database_code               7061802
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'