Unexpected formation of a dodecanuclear {CoII6CuII6} nanowheel under ambient conditions: magneto-structural correlations.
do Pim, Walace D.; Silva, Ingrid F.; da Silva Júnior, Eufrânio N; Stumpf, Humberto O.; Oliveira, Willian X. C.; Pedroso, Emerson F.; Pinheiro, Carlos B.; Journaux, Yves; Fantuzzi, Felipe; Krummenacher, Ivo; Braunschweig, Holger; Engels, Bernd; Cano, Joan; Julve, Miguel; Pereira, Cynthia L. M.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12430–12434; doi:10.1039/d1dt02268g

data_7708139
_publ_section_title
;
 Unexpected formation of a dodecanuclear {CoII6CuII6} nanowheel under
 ambient conditions: magneto-structural correlations.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12430
_journal_page_last               12434
_journal_paper_doi               10.1039/d1dt02268g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C108 H106 Co6 Cu6 N12 O53'
_chemical_formula_weight         3154.86
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-26 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                66.283(4)
_cell_angle_beta                 85.356(4)
_cell_angle_gamma                63.550(5)
_cell_formula_units_Z            2
_cell_length_a                   19.4553(11)
_cell_length_b                   19.8342(11)
_cell_length_c                   24.4381(10)
_cell_measurement_reflns_used    13455
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      67.0448
_cell_measurement_theta_min      2.5529
_cell_volume                     7674.3(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1465
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            92705
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.157
_diffrn_reflns_theta_max         67.157
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    6.494
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.8421
_exptl_crystal_size_mid          0.4205
_exptl_crystal_size_min          0.1975
_refine_diff_density_max         2.578
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1769
_refine_ls_number_reflns         26825
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      7.182
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1991P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.3152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14312
_reflns_number_total             26825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02268g2.cif
_cod_data_source_block           CoCued
_cod_depositor_comments          'Adding full bibliography for 7708139.cif.'
_cod_database_code               7708139
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              59669
_shelx_hkl_checksum              2429