Supramolecular chains of high nuclearity {MnIII25} barrel-like single molecule magnets
Dimosthenis P. Giannopoulos; Annaliese Thuijs; Wolfgang Wernsdorfer; Melanie Pilkington; George Christou; Theocharis C. Stamatatos; Chem.Commun. 50 (2014) 779–; doi:10.1039/c3cc47094f

data_7110249
_publ_section_title
;
 Supramolecular chains of high nuclearity {MnIII25} barrel-like single
 molecule magnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              779
_journal_paper_doi               10.1039/c3cc47094f
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C92 H156 Mn25 N60 Na O54'
_chemical_formula_sum            'C92 H156 Mn25 N60 Na O54'
_chemical_formula_weight         4363.25
_chemical_name_systematic
;
 ?
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                63.270(6)
_cell_angle_beta                 80.447(7)
_cell_angle_gamma                65.254(6)
_cell_formula_units_Z            1
_cell_length_a                   16.233(3)
_cell_length_b                   16.707(3)
_cell_length_c                   17.691(3)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.38
_cell_volume                     3890.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'and scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54391
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.916
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         13608
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+48.4165P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9918
_reflns_number_total             13608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc47094f_a.cif
_cod_data_source_block           dg177aoct122012_0m_sq_d
_cod_database_code               7110249
_shelxl_version_number           2013-2
_shelx_res_checksum              40063
_shelx_hkl_checksum              98150