A Doughnut-Like (MnIII)12 Metallocycle Formed by a Rigid Angular Bis-Catecholate with a Nanometer-Sized Central Hole
Brendan F. Abrahams; Nicholas J. FitzGerald; Richard Robson; Inorganic Chemistry 49 (2010) 5953–5956; doi:10.1021/ic1004006

data_4315911
_publ_section_title
;
 A Doughnut-Like (MnIII)12 Metallocycle Formed by a Rigid Angular
 Bis-Catecholate with a Nanometer-Sized Central Hole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5953
_journal_page_last               5956
_journal_paper_doi               10.1021/ic1004006
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C216 H736 Mn12 Na12 O332'
_chemical_formula_weight         9583.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.290(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.624(4)
_cell_length_b                   51.439(6)
_cell_length_c                   32.370(4)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      17.01
_cell_measurement_theta_min      2.24
_cell_volume                     47827(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  SHELX97
_computing_structure_solution    SHELX97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.2009
_diffrn_reflns_av_sigmaI/netI    0.5391
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            125102
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.333952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS: Area-Detector Absorption Correction;  
Siemens Industrial Automation, Inc.: Madison, WI, 1996.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             20480
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.465
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.607
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         42164
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.607
_refine_ls_R_factor_all          0.2793
_refine_ls_R_factor_gt           0.0927
_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^)+(0.0667P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                7137
_reflns_number_total             42164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1004006_si_001.cif
_cod_data_source_block           nf41m1m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315911