Complementary ligands direct the formation of a calix[8]arene-supported ferromagnetic Mn(IV)Mn(III) dimer.
McLellan, Ross; Taylor, Stephanie M.; McIntosh, Ruaraidh D.; Brechin, Euan K.; Dalgarno, Scott J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6697–6700; doi:10.1039/c3dt50294e

data_7021291
_publ_section_title
;
 Complementary ligands direct the formation of a calix[8]arene-supported
 ferromagnetic Mn(IV)Mn(III) dimer.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6697
_journal_page_last               6700
_journal_paper_doi               10.1039/c3dt50294e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C123 H169 Mn2 N8 O18'
_chemical_formula_weight         2157.54
_chemical_name_common            Mn2TBC8PhSao
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                79.558(2)
_cell_angle_beta                 68.960(2)
_cell_angle_gamma                70.483(2)
_cell_formula_units_Z            2
_cell_length_a                   16.3209(8)
_cell_length_b                   19.3140(10)
_cell_length_c                   21.1033(10)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.45
_cell_volume                     5837.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85230
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9195
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2314
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
There was also a badly disordered dmf of crystallisation
that could not be modelled effectively. The routine SQUEEZE was applied
to the data and this markedly improved the agreement indices. The e-
density removed correlates closely with one dmf per asymmetric unit, as
suggested by the diffuse electron density observed.
;
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1346
_refine_ls_number_reflns         22692
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+2.6538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                16034
_reflns_number_total             22692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50294e.txt
_cod_data_source_block           Mn2TBC8PhSao
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021291