A Mn17 Octahedron with a Giant Ground-State Spin: Occurrence in Discrete Form and as Multidimensional Coordination Polymers
Moushi, Eleni E.; Stamatatos, Theocharis C.; Wernsdorfer, Wolfgang; Nastopoulos, Vassilios; Christou, George; Tasiopoulos, Anastasios J.; Inorganic Chemistry 48 (2009) 5049–5051; doi:10.1021/ic801795x

data_4302259
_publ_section_title
;
 A Mn17 Octahedron with a Giant Ground-State Spin: Occurrence in Discrete
 Form and as Multidimensional Coordination Polymers
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5049
_journal_page_last               5051
_journal_paper_doi               10.1021/ic801795x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C61 H86 Mn17 N11 O39, H2 O'
_chemical_formula_sum            'C61 H88 Mn17 N11 O40'
_chemical_formula_weight         2549.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 104.911(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8542(16)
_cell_length_b                   12.0156(6)
_cell_length_c                   31.9920(13)
_cell_measurement_reflns_used    5472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4905
_cell_measurement_theta_min      3.0591
_cell_volume                     9603.8(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
' PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w/\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.1482
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            30944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.8701
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8414
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3525
_reflns_number_total             8414
_reflns_threshold_expression     >2\s(I)
_cod_duplicate_entry             4338647
_cod_data_source_file            ic801795x_si_002_2.cif
_cod_data_source_block           em474-ms
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4302259