A bilayer triangular lattice with crown-like Co7 spin cluster SBUs exhibiting high spin frustration
Ya-Min Li; Hui-Jie Lun; Chang-Yu Xiao; Yan-Qing Xu; Ling Wu; Jing-He Yang; Jing-Yang Niu; Sheng-Chang Xiang; Chem.Commun. 50 (2014) 8558–; doi:10.1039/C4cc02910K

data_7115341
_publ_section_title
;
 A bilayer triangular lattice with crown-like Co7 spin cluster SBUs
 exhibiting high spin frustration
;
_journal_name_full               Chem.Commun.
_journal_page_first              8558
_journal_paper_doi               10.1039/C4cc02910K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C50 H47.5 Co7 N2.5 O29'
_chemical_formula_weight         1559.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.997(3)
_cell_length_b                   14.997(3)
_cell_length_c                   52.244(16)
_cell_measurement_temperature    113.15
_cell_volume                     10176(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            22014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.2200
_exptl_crystal_size_min          0.0800
_platon_squeeze_details
;
;
_refine_diff_density_max         2.133
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     655
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1275P)^2^+107.5097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                3694
_reflns_number_total             3952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02910k2.cif
_cod_data_source_block           yp
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C50 H47.50 Co7 N2.50 O29'
_cod_database_code               7115341