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_7709807
_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
'C26 H32 Cu F5 N4 Si2.83, 0.333(B F4), 2(C H4 O)'
_chemical_formula_sum            'C28 H40 B0.33 Cu F6.33 N4 Si2.83'
_chemical_formula_weight         699.70
_space_group_crystal_system      cubic
_space_group_IT_number           195
_space_group_name_Hall           'P 2 2 3'
_space_group_name_H-M_alt        'P 2 3'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   22.8679(4)
_cell_length_b                   22.8679(4)
_cell_length_c                   22.8679(4)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.18
_cell_volume                     11958.6(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1750
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            236981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.461
_diffrn_reflns_theta_max         24.461
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
; 
 Flack x determined using 1501 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.013(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     715
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0778
_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^)+(0.1578P)^2^+8.1700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2675
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4170
_reflns_number_total             6623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00500j2.cif
_cod_data_source_block           CuBF4_m-EMPS_a_sq
_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        11958.6(6)
_cod_database_code               7709807
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              7457
_shelx_fab_checksum              17912