Rare double spin canting antiferromagnetic behaviours in a [Co24] cluster.
Liang, Guang-Ming; Ni, Qing-Ling; Zou, Hua-Hong; Gui, Liu-Cheng; Wang, Xiu-Jian; Chemical communications (Cambridge, England) 52 (2016) 5293–5296; doi:10.1039/c6cc00568c

data_7118915
_publ_section_title
;
 Rare double spin canting antiferromagnetic behaviours in a [Co24]
 cluster.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5293
_journal_page_last               5296
_journal_paper_doi               10.1039/c6cc00568c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C145 H161 Co24 N9 O101'
_chemical_formula_weight         5060.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.646(5)
_cell_length_b                   27.646(5)
_cell_length_c                   17.306(3)
_cell_measurement_temperature    107(2)
_cell_volume                     13227(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      107(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'1W1A, Beijing Synchrotron Radiation Facility'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26824
_diffrn_reflns_theta_full        22.30
_diffrn_reflns_theta_max         22.30
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.534
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5100
_platon_squeeze_details
;
;
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00051(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                6646
_reflns_number_total             7403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00568c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7118915.cif.'
_cod_database_code               7118915