A family of cationic oxime-based hexametallic manganese(iii) single-molecule magnets.
Martínez-Lillo, José; Dolan, Neil; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4408–4414; doi:10.1039/c3dt52640b

data_7028968
_publ_section_title
;
 A family of cationic oxime-based hexametallic manganese(iii)
 single-molecule magnets.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4408
_journal_page_last               4414
_journal_paper_doi               10.1039/c3dt52640b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C96 H118 Mn6 N18 O16, 2(Cl O4), 2(C9 H13 N), 2(C2 H6 O), 4(H2 O)'
_chemical_formula_sum            'C114 H140 Cl Mn6 N20 O20'
_chemical_formula_weight         2475.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 95.550(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.8577(5)
_cell_length_b                   14.8207(3)
_cell_length_c                   22.7739(6)
_cell_measurement_reflns_used    12058
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.77
_cell_volume                     7007.0(3)
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2d (Crystal Impact, 2000)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0839
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60339
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.965
_exptl_absorpt_correction_T_min  1.038
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2582
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_platon_squeeze_details
; 
 The final formulation of the compound is in agreement 
 with the residual electron density and volume.  
;
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12824
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1360P)^2^+13.6764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                8964
_reflns_number_total             12824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52640b.txt
_cod_data_source_block           962811
_cod_original_sg_symbol_Hall     '- P 2yac'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7028968