'Converting' an hexametallic MnIII wheel to a dodecametallic MnIII wheel via ligand oximation
Brechin, Euan K.; Sanz, Sergio; Frost, Jamie M.; Lusby, Paul J.; Piligkos, Stergios; Pitak, Mateusz B.; Coles, Simon J.; Chem.Commun. 50 (2014) 3310–; doi:10.1039/c3cc49583c

data_7112101
_publ_section_title
;
 'Converting' an hexametallic MnIII wheel to a dodecametallic MnIII wheel
 via ligand oximation
;
_journal_name_full               Chem.Commun.
_journal_page_first              3310
_journal_paper_doi               10.1039/c3cc49583c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C80 H148 Mn12 N8 O40'
_chemical_formula_sum            'C80 H148 Mn12 N8 O40'
_chemical_formula_weight         2521.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.966(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.454(6)
_cell_length_b                   37.410(11)
_cell_length_c                   20.409(7)
_cell_measurement_reflns_used    22879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.5
_cell_volume                     12773(7)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1ba16 (Rigaku, 2012)'
_computing_data_collection
'CrystalClear-SM Expert 3.1ba16 (Rigaku, 2012)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1ba16 (Rigaku, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'Superflip, J. Appl. Cryst. 2007, 40, 786-790'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            127080
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.928
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1ba16 (Rigaku, 2012)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         22227
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+19.3809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12842
_reflns_number_total             22227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49583c2.cif
_cod_data_source_block           complex2
_cod_database_code               7112101
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.976