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_7028969
_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         'C64 H70 Mn6 N24 O16, 2(Cl O4), 6(C2 H6 O)'
_chemical_formula_sum            'C76 H106 Cl2 Mn6 N24 O30'
_chemical_formula_weight         2236.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.473(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2304(2)
_cell_length_b                   12.7593(2)
_cell_length_c                   25.9852(4)
_cell_measurement_reflns_used    8618
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.73
_cell_measurement_theta_min      3.11
_cell_volume                     4713.74(12)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0654
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37593
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0872P)^2^+11.8016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                7054
_reflns_number_total             9606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52640b.txt
_cod_data_source_block           962812
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7028969