"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_4314575
_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_absolute_configuration unk
_chemical_formula_moiety         'C87 H85 Mn8 N12 O28, C H4 O, Cl O4, 2(H2 O)'
_chemical_formula_sum            'C88 H93 Cl Mn8 N12 O35'
_chemical_formula_weight         2353.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.813(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9527(17)
_cell_length_b                   39.602(6)
_cell_length_c                   13.043(2)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.24
_cell_volume                     5175.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALS beamline 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33616
_diffrn_reflns_theta_full        24.06
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI US'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5675(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1304
_refine_ls_number_reflns         12736
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                10169
_reflns_number_total             12736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901974d_si_002_1.cif
_cod_data_source_block           cs425b_2
_cod_database_code               4314575