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_4338648
_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         'C88 H126 Mn17 N24 O34, 3(Cl O4), 1.2(H2 O)'
_chemical_formula_sum            'C88 H128.4 Cl3 Mn17 N24 O47.2'
_chemical_formula_weight         3318.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.331(5)
_cell_angle_beta                 90.127(4)
_cell_angle_gamma                111.032(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5430(7)
_cell_length_b                   18.5056(8)
_cell_length_c                   27.5123(12)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5541
_cell_measurement_theta_min      3.0038
_cell_volume                     6433.7(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2008), ORTEP-3 (Farrugia, 1997)
;
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w 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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.2469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78285
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.671
_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    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3356.0
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1592
_refine_ls_number_reflns         19992
_refine_ls_number_restraints     417
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                7168
_reflns_number_total             19992
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic801795x_si_002.cif
_cod_data_source_block           EM730_Mn17
_cod_original_formula_sum        'C88 H128.40 Cl3 Mn17 N24 O47.20'
_cod_database_code               4338648