A Mn36Ni4 'loop-of-loops-and-supertetrahedra' aggregate possessing a high ST = 26 +/- 1 spin ground state
Maria Charalambous; Eleni E. Moushi; Constantina Papatriantafyllopoulou; Wolfgang Wernsdorfer; Vassilios Nastopoulos; George Christou; Anastasios J. Tasiopoulos; Chem.Commun. 48 (2012) 5410–; doi:10.1039/c2cc30654a

data_7107735
_publ_section_title
;
 A Mn36Ni4 'loop-of-loops-and-supertetrahedra' aggregate possessing a high
 ST = 26 +/- 1 spin ground state
;
_journal_name_full               Chem.Commun.
_journal_page_first              5410
_journal_paper_doi               10.1039/c2cc30654a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C144 H246 Cl10 Mn36 N4 Ni4 O114, 2(C2 H3 N), 12.30(H2 O)'
_chemical_formula_sum            'C148 H276.6 Cl10 Mn36 N6 Ni4 O126.3'
_chemical_formula_weight         6728.33
_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                 103.689(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.4626(13)
_cell_length_b                   14.0486(4)
_cell_length_c                   50.1602(11)
_cell_measurement_reflns_used    16413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7662
_cell_measurement_theta_min      2.8910
_cell_volume                     32495.9(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997); 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 10.4223
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1639
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28529
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1561
_refine_ls_number_reflns         28529
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0793P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                11651
_reflns_number_total             28529
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc30654a.txt
_cod_data_source_block           MC102
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C148 H276.60 Cl10 Mn36 N6 Ni4 O126.30'
_cod_database_code               7107735