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_7115434
_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         'C68 H140 Mn24 Ni2 O84'
_chemical_formula_sum            'C68 H140 Mn24 Ni2 O84'
_chemical_formula_weight         3737.75
_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                104.530(3)
_cell_angle_beta                 105.960(4)
_cell_angle_gamma                102.440(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5790(6)
_cell_length_b                   16.5380(5)
_cell_length_c                   20.8160(8)
_cell_measurement_reflns_used    13364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8240
_cell_measurement_theta_min      3.0470
_cell_volume                     3532.4(3)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81790
_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    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         12422
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0555
_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^)+(0.1024P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                9636
_reflns_number_total             12422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02893g2.cif
_cod_data_source_block           mc174_1
_cod_original_cell_volume        3532.5(3)
_cod_database_code               7115434