Structural, electrochemical and magnetic analyses of a new octanuclear MnIII2MnII6cluster with linked-defect cubane topology
Yang, Fei; Deng, Yong-Kai; Guo, Ling-Yu; Su, Hai-Feng; Jagličić, Zvonko; Feng, Zhen-Yu; Zhuang, Gui-Lin; Zeng, Su-Yuan; Sun, Di; CrystEngComm 18 (2016) 1329–; doi:10.1039/C5CE02215K

data_7224001
_publ_section_title
;
 Structural, electrochemical and magnetic analyses of a new octanuclear
 MnIII2MnII6cluster with linked-defect cubane topology
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1329
_journal_paper_doi               10.1039/C5CE02215K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C94 H90 Mn8 N8 O28'
_chemical_formula_weight         2219.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-11 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                105.689(5)
_cell_angle_beta                 113.922(4)
_cell_angle_gamma                103.178(5)
_cell_formula_units_Z            1
_cell_length_a                   14.0134(7)
_cell_length_b                   14.8016(7)
_cell_length_c                   15.2457(6)
_cell_measurement_temperature    200(2)
_cell_volume                     2570.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18731
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    8.374
_exptl_absorpt_correction_T_max  0.6795
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                4437
_reflns_number_total             7272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02215k2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7224001.cif.'
_cod_original_cell_volume        2570.0(2)
_cod_database_code               7224001