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_7061806
_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, 0.5(H2 O)'
_chemical_formula_sum            'C41 H34 Cu O2.5 P2 S'
_chemical_formula_weight         724.285
_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'
_symmetry_Int_Tables_number      15
_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                90
_cell_angle_beta                 131.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.355(3)
_cell_length_b                   10.0557(9)
_cell_length_c                   24.884(2)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.18
_cell_volume                     6764.3(10)
_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  'olex2.refine 1.5-dev (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 0.9974
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.9974
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50956
_diffrn_reflns_point_group_measured_fraction_full 0.9974
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1268 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8829.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            deep-yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       Rod-shape
_exptl_crystal_F_000             3006.990
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.5551
_refine_diff_density_min         -0.4670
_refine_diff_density_rms         0.1082
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             6.7581
_refine_ls_goodness_of_fit_ref   1.0990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.0853
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+19.1474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              35
_reflns_limit_h_min              -47
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                6187
_reflns_number_total             7743
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj03433f2.cif
_cod_data_source_block           1febd_0m
_cod_depositor_comments
'Adding full bibliography for 7061802--7061806.cif.'
_cod_original_cell_volume        6764.3(11)
_cod_database_code               7061806
_olex2_refinement_description
;
1. Shared sites
{C37A, C37}
2. Others
 Fixed Sof: OW(0.5) HWa(0.5) HWb(0.5)
 Fixed U12: OW(0)
 Fixed U23: OW(0)
 Fixed X: OW(0.5)
 Fixed Z: OW(0.75)
;
_olex2_submission_special_instructions 'No special instructions were received'