"Depolymerization" Approach in Mn Cluster Chemistry: Controlled Cleavage of a 1D Coordination Polymer Consisting of Mn8 Units in Its Constituent, Discrete Mn8 Complex
Constantinos C. Stoumpos; Olivier Roubeau; Guillem Aromí; Anastasios J. Tasiopoulos; Vassilios Nastopoulos; Albert Escuer; Spyros P. Perlepes; Inorganic Chemistry 49 (2010) 359–361; doi:10.1021/ic901974d

data_4314576
_publ_section_title
;
 "Depolymerization" Approach in Mn Cluster Chemistry: Controlled Cleavage
 of a 1D Coordination Polymer Consisting of Mn8 Units in Its Constituent,
 Discrete Mn8 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              359
_journal_page_last               361
_journal_paper_doi               10.1021/ic901974d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C92 H94 Mn8 N12 O30'
_chemical_formula_sum            'C92 H94 Mn8 N12 O30'
_chemical_formula_weight         2287.31
_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                74.0197(19)
_cell_angle_beta                 88.5952(17)
_cell_angle_gamma                86.895(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4032(3)
_cell_length_b                   15.4674(4)
_cell_length_c                   16.4846(3)
_cell_measurement_reflns_used    8741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.9996
_cell_measurement_theta_min      3.1123
_cell_volume                     2790.92(12)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.885
_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    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The crystal structure contains lattice water molecules which 
appear to be highly disordered and it was not possible to model 
their position and distribution reliably. Therefore, the SQUEEZE 
procedure of PLATON (van der Sluis & Spek, 1990; Spek, 2001) 
was employed to remove the contribution of the electron density 
associated with the disordered solvent from the intensity data. 
The solvent-free model and intensity data were used for the final 
results reported here.  
;
_refine_diff_density_max         2.541
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9726
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0614P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                5316
_reflns_number_total             9726
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic901974d_si_002_2.cif
_cod_data_source_block           CS400
_cod_original_cell_volume        2790.92(11)
_cod_database_code               4314576