'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_7112100
_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         'C84 H108 Mn6 N6 Na O24, 1.0(Cl)'
_chemical_formula_sum            'C84 H108 Cl Mn6 N6 Na O24'
_chemical_formula_weight         1973.84
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   36.229(15)
_cell_length_b                   36.229(15)
_cell_length_c                   36.229(15)
_cell_measurement_reflns_used    29892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      1.5
_cell_volume                     47552(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b21 (Rigaku, 20112)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
four-circle \k goniometer
;
_diffrn_measurement_device_type
;
CrystalLogic
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors'
_diffrn_radiation_monochromator  'double crystal silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.2067
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            57326
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.207
_diffrn_reflns_theta_min         2.985
_diffrn_source                   Synchrotron
_diffrn_source_type              'DLS beamline I19'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             16384
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.1311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1631P)^2^+190.1418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3372
_refine_ls_wR_factor_ref         0.3523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2906
_reflns_number_total             3502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49583c2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        47552(59)
_cod_database_code               7112100
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.979