Molecules composed of two weakly magnetically coupled [MnIII4] clusters.
Sañudo, E Carolina; Cauchy, Thomas; Ruiz, Eliseo; Laye, Rebecca H.; Roubeau, Olivier; Teat, Simon J.; Aromí, Guillem; Inorganic chemistry 46 (2007) 9045–9047; doi:10.1021/ic701467y

data_4338981
_publ_section_title
;
 Molecules composed of two weakly magnetically coupled [MnIII4] clusters.
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_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9045
_journal_page_last               9047
_journal_paper_doi               10.1021/ic701467y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H20 O7'
_chemical_formula_weight         432.41
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.677(2)
_cell_angle_beta                 85.469(2)
_cell_angle_gamma                85.651(2)
_cell_formula_units_Z            4
_cell_length_a                   7.2156(6)
_cell_length_b                   15.7051(14)
_cell_length_c                   18.6098(16)
_cell_measurement_reflns_used    5699
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      67.21
_cell_measurement_theta_min      4.99
_cell_volume                     1992.8(3)
_computing_cell_refinement       'Bruker SAINT v7.23a'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT v7.23a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.963
_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         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.63
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0575
_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^)+(0.1080P)^2^+0.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                9798
_reflns_number_total             11750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic701467y-file005.cif
_cod_data_source_block           ga481
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338981