Structural properties of [Cu(II)3L6] cages: bridged polyatomic anion effects on unprecedented efficiency of heterogeneous catechol oxidation
Kim, Doheon; Gwak, Geonwoo; Han, Jihun; Kim, Dongwon; Jung, Ok-Sang; Dalton Transactions  (2022) –; doi:10.1039/D2DT00500J

data_7709804
_publ_section_title
;
 Structural properties of [Cu(II)3L6] cages: bridged polyatomic anion
 effects on unprecedented efficiency of heterogeneous catechol oxidation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00500J
_journal_year                    2022
_chemical_formula_moiety         'C78 H96 Cu3 N12 Si6, 6(F6 P), 5(C H4 O)'
_chemical_formula_sum            'C83 H116 Cu3 F36 N12 O5 P6 Si6'
_chemical_formula_weight         2590.85
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                79.4150(10)
_cell_angle_beta                 74.4670(10)
_cell_angle_gamma                70.3750(10)
_cell_formula_units_Z            2
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_cell_length_b                   17.3694(16)
_cell_length_c                   27.211(2)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.22
_cell_volume                     6332.2(9)
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            108137
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         0.781
_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             2646
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.788
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         24891
_refine_ls_number_restraints     4465
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1159P)^2^+11.5996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16230
_reflns_number_total             24891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00500j2.cif
_cod_data_source_block           CuPF6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        6332.1(10)
_cod_database_code               7709804
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              1111
_shelx_fab_checksum              45244