Antiferromagnetic FeIII6 Ring and Single-Molecule Magnet MnII3MnIII4 Wheel
Satoshi Koizumi; Masayuki Nihei; Motohiro Nakano; Hiroki Oshio; Inorganic Chemistry 44 (2005) 1208–1210; doi:10.1021/ic0484203

data_4308651
_publ_contact_author_name        'Hiroki Oshio'
_publ_section_title
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Antiferromagnetic FeIII6 Ring and Single-Molecule Magnet MnII3MnIII4 Wheel
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1208
_journal_page_last               1210
_journal_paper_doi               10.1021/ic0484203
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C80 H106 Cl14 Mn7 N12 O30'
_chemical_formula_weight         2596.69
_chemical_name_common            (MnII3MnIII4L6).7C2H4Cl2
_chemical_name_systematic
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?
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_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                 101.434(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.240(4)
_cell_length_b                   11.720(3)
_cell_length_c                   27.789(7)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    203.15
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.16
_cell_volume                     5503(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19295
_diffrn_reflns_theta_full        21.03
_diffrn_reflns_theta_max         21.03
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2198
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          1.692
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1581P)^2^+11.4342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                4585
_reflns_number_total             5880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484203si20041117_075813_1.cif
_cod_data_source_block           '[MnII3MnIII4]'
_cod_depositor_comments
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The following automatic conversions were performed:
_cell_measurement_temperature value '-70' changed to '203.15' -
converted between degrees Celsius(C) and Kelvins(K), value should be
numeric, permitted range [0.0;+inf] given in Kelvins(K) without
temperature units.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4308651