New insights into the thermal stability of Mn12 clusters: The case of complex [Mn12O12(O2CC?CH)16(H2O)4]?3H2O and its thermolysis derived [Mn3(O2CC?CH)6(H2O)4]?2H2O complex
Jordi Gómez-Segura; Javier Campo; Inhar Imaz; Klaus Wurst; Jaume Veciana; Philippe Gerbier; Daniel Ruiz-Molina; Dalton Transactions  (2007) 2450–; doi:10.1039/b700298j

data_7005290
_publ_section_title
;
 New insights into the thermal stability of Mn12 clusters: The case of
 complex [Mn12O12(O2CC?CH)16(H2O)4]?3H2O and its thermolysis derived
 [Mn3(O2CC?CH)6(H2O)4]?2H2O complex
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2450
_journal_paper_doi               10.1039/b700298j
_journal_year                    2007
_chemical_formula_moiety         'C18 H18 Mn3 O18'
_chemical_formula_sum            'C18 H18 Mn3 O18'
_chemical_formula_weight         687.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.630(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2800(2)
_cell_length_b                   9.4132(2)
_cell_length_c                   14.9675(3)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      1.0
_cell_volume                     1289.05(5)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7142
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    'constr, refined at O7, O8 and O9'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0227P)^2^+0.6154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                1889
_reflns_number_total             2057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700298j.txt
_cod_data_source_block           Mn3prop
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005290