Discrete and encapsulated molecular grids: homometallic Mn15 and heterometallic Mn24Ni2 aggregates
Maria Charalambous; Sotiris M. Zartilas; Eleni E. Moushi; Constantina Papatriantafyllopoulou; Manolis J. Manos; Theocharis C. Stamatatos; Shreya Mukherjee; Vassilios Nastopoulos; George Christou; Anastasios J. Tasiopoulos; Chem.Commun. 50 (2014) 9090–; doi:10.1039/C4cc02893G

data_7115435
_publ_section_title
;
 Discrete and encapsulated molecular grids: homometallic Mn15 and
 heterometallic Mn24Ni2 aggregates
;
_journal_name_full               Chem.Commun.
_journal_page_first              9090
_journal_paper_doi               10.1039/C4cc02893G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
;
C86 H150 Mn15 N2 O46, C10 H19 O4, 2(C5 H5 N), 2(C4 H12 N), 
3.6(C2 H3 N)
;
_chemical_formula_sum            'C121.2 H213.8 Mn15 N9.6 O50'
_chemical_formula_weight         3429.72
_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                72.5265(12)
_cell_angle_beta                 86.1971(11)
_cell_angle_gamma                84.1738(12)
_cell_formula_units_Z            1
_cell_length_a                   14.6777(2)
_cell_length_b                   15.9353(2)
_cell_length_c                   18.1069(2)
_cell_measurement_reflns_used    14556
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5366
_cell_measurement_theta_min      2.9842
_cell_volume                     4015.93(9)
_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
'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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w and \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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65809
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1783
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         18343
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                9067
_reflns_number_total             18343
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc02893g2.cif
_cod_data_source_block           sz494
_cod_original_cell_volume        4015.93(10)
_cod_original_formula_sum        'C121.20 H213.80 Mn15 N9.60 O50'
_cod_database_code               7115435