Contrasting Magnetism of [MnIII4] and [MnII2MnIII2] Squares
Takuto Matsumoto; Takuya Shiga; Mao Noguchi; Tatsuya Onuki; Graham N. Newton; Norihisa Hoshino; Motohiro Nakano; Hiroki Oshio; Inorganic Chemistry 49 (2010) 368–370; doi:10.1021/ic902052f

data_4314589
_publ_section_title
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 Contrasting Magnetism of [MnIII4] and [MnII2MnIII2] Squares
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              368
_journal_page_last               370
_journal_paper_doi               10.1021/ic902052f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C68 H56 Mn4 N12 O14, 2(F6 P), C H Cl3, C H4 O, 1.5(H2O)'
_chemical_formula_sum            'C70 H64 Cl3 F12 Mn4 N12 O16.5 P2'
_chemical_formula_weight         1953.37
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.977(3)
_cell_angle_beta                 73.151(3)
_cell_angle_gamma                70.571(3)
_cell_formula_units_Z            2
_cell_length_a                   16.063(3)
_cell_length_b                   16.722(3)
_cell_length_c                   17.021(3)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.7445
_cell_measurement_theta_min      2.3375
_cell_volume                     4084.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16607
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         11393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                6996
_reflns_number_total             11393
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic902052f_si_001_2.cif
_cod_data_source_block           nm76mn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        4084.3(13)
_cod_database_code               4314589