Two Temperature-Independent Spinomers of the Dinuclear Mn(III) Compound [{Mn(H~2~O)(phen)}~2~(μ-2-ClC~6~H~4~COO)~2~(μ-O)](ClO~4~)~2~
Verónica Gómez; Montserrat Corbella; Gabriel Aullón; Inorganic Chemistry 49 (2010) 1471–1480; doi:10.1021/ic901719t

data_4314765
_publ_contact_author_address
;
Departament de Quimica Inorganica.
Facultat de Quimica. 
Universitat de Barcelona.
Marti i Franques 1-11. 
08028-Barcelona. Spain.
;
_publ_contact_author_email       montse.corbella@ub.edu
_publ_contact_author_name        'M. Corbella'
_publ_section_title
;
 Two Temperature-Independent Spinomers of the Dinuclear Mn(III) Compound
 [{Mn(H~2~O)(phen)}~2~(\m-2-ClC~6~H~4~COO)~2~(\m-O)](ClO~4~)~2~
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1471
_journal_page_last               1480
_journal_paper_doi               10.1021/ic901719t
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H28 Cl2 Mn2 N4 O7, 2(Cl O4)'
_chemical_formula_sum            'C38 H28 Cl4 Mn2 N4 O15'
_chemical_formula_weight         1032.32
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6317(8)
_cell_length_b                   20.8001(8)
_cell_length_c                   22.7553(10)
_cell_measurement_reflns_used    8941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.31
_cell_measurement_wavelength     0.71073
_cell_volume                     8345.3(6)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97  (Giacovazzo et all, 1999'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            112209
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00094(9)
_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   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                5034
_reflns_number_total             8538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901719t_si_002_2.cif
_cod_data_source_block           mb03bc1n
_cod_database_code               4314765