Self-assembly of a Mn9 nanoscopic mixed-valent cluster: synthesis, crystal structure, and magnetic behavior.
Mondal, Kartik Chandra; Song, You; Mukherjee, Partha Sarathi; Inorganic chemistry 46 (2007) 9736–9742; doi:10.1021/ic701018x

data_4339627
_publ_section_title
;
 Self-assembly of a Mn9 nanoscopic mixed-valent cluster: synthesis,
 crystal structure, and magnetic behavior.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9736
_journal_page_last               9742
_journal_paper_doi               10.1021/ic701018x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C91 H73 Mn9 N3 O37'
_chemical_formula_weight         2294.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.214(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.214(6)
_cell_length_b                   25.874(10)
_cell_length_c                   26.497(10)
_cell_measurement_temperature    100(2)
_cell_volume                     11086(7)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.1889
_diffrn_reflns_av_sigmaI/netI    0.2520
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80031
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.7081
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4644
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1263
_refine_ls_number_reflns         20403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.2406
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2504
_refine_ls_wR_factor_ref         0.3090
_reflns_number_gt                6604
_reflns_number_total             20403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701018x-file004.cif
_cod_data_source_block           km310ltm
_cod_original_cell_volume        11087(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4339627