Hexadecanuclear isobutyrate nanoclusters with a {CoII14CoIII2} core
Stati, Dumitru; van Leusen, Jan; Kravtsov, Victor Ch.; Krämer, Karl; Liu, Shi-Xia; Decurtins, Silvio; Kögerler, Paul; Baca, Svetlana G.; CrystEngComm 26 (2024) 4264–4271; doi:10.1039/D4CE00637B

data_7249069
_publ_section_title
;
 Hexadecanuclear isobutyrate nanoclusters with a {CoII14CoIII2} core
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4264
_journal_page_last               4271
_journal_paper_doi               10.1039/D4CE00637B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C106 H213 Co16 N O66'
_chemical_formula_weight         3500.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-06-18 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.644(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.5755(6)
_cell_length_b                   19.8822(9)
_cell_length_c                   20.6464(11)
_cell_measurement_reflns_used    5342
_cell_measurement_temperature    293(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26859
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.943
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       prizm
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         14469
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0733
_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^)+(0.0954P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7734
_reflns_number_total             14469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00637b2.cif
_cod_data_source_block           v_6016_sq
_cod_depositor_comments
'Adding full bibliography for 7249068--7249069.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249069
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.729
_shelx_res_checksum              87181
_shelx_fab_checksum              29027