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_4314764
_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 H27 Cl3 Mn2 N4 O11, Cl O4, O'
_chemical_formula_sum            'C38 H27 Cl4 Mn2 N4 O16'
_chemical_formula_weight         1047.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.9790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5737(3)
_cell_length_b                   22.7311(7)
_cell_length_c                   17.0612(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4078.4(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8297
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.83
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8297
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0758
_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^)+(0.0349P)^2^+34.5184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                6397
_reflns_number_total             8297
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic901719t_si_002_1.cif
_cod_data_source_block           mb04bc1n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4314764