Two Cu(i)-based inorganic–organic complexes assembled with polyoxometalate and thiacalix[4]arene for efficient catalytic reactions
Ma, Le; Guo, Feifan; Ma, Jian-Fang; New Journal of Chemistry 46 (2022) 6995–7002; doi:10.1039/D2NJ00290F

data_7061386
_publ_section_title
;
 Two Cu(i)-based inorganic--organic complexes assembled with
 polyoxometalate and thiacalix[4]arene for efficient catalytic reactions
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6995
_journal_page_last               7002
_journal_paper_doi               10.1039/D2NJ00290F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'C56 H68.50 Cu N4 O26 P0.50 S6 W6, 1EtOH, 1H2O'
_chemical_formula_sum            'C58 H76.5 Cu N4 O28 P0.5 S6 W6'
_chemical_formula_weight         2652.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-07 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   15.4261(7)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.5290
_cell_volume                     8021.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30627
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_description       block
_exptl_crystal_F_000             5012
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.028
_refine_diff_density_min         -2.617
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7350
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_refine_ls_restrained_S_all      1.105
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_refine_ls_R_factor_gt           0.1138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+612.2333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5790
_reflns_number_total             7350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00290f2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
'Adding full bibliography for 7061385--7061386.cif.'
_cod_original_formula_sum        'C58 H76.50 Cu N4 O28 P0.50 S6 W6'
_cod_database_code               7061386
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              40954
_shelx_fab_checksum              97883