Synthesis, Redox, and Magnetic Properties of a Neutral, Mixed-Valent Heptanuclear Manganese Wheel with S= 27/2 High-Spin Ground State,
Rolf W. Saalfrank; Andreas Scheurer; Raju Prakash; Frank W. Heinemann; Takayuki Nakajima; Frank Hampel; Roland Leppin; Bernd Pilawa; Holger Rupp; Paul Müller; Inorganic Chemistry 46 (2007) 1586–1592; doi:10.1021/ic0614059

data_4306981
_publ_contact_author
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        Prof. Dr. R. W. SAALFRANK       
        Institut f\"ur Organische Chemie
        Universit\"at Erlangen-N\"urnberg                   
        Henkestr. 42                                     
        D-91054 Erlangen                               
        Bundesrepublik Deutschland                             
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_publ_contact_author_email       SAALFRANK@CHEMIE.UNI-ERLANGEN.DE
_publ_contact_author_fax         '049 9131 852-1165'
_publ_contact_author_phone       '049 9131 852-2554'
_publ_section_title
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Synthesis, Redox, and Magnetic Properties of a Neutral, Mixed-Valent
Heptanuclear Manganese Wheel with S= 27/2 High-Spin Ground State,
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1586
_journal_page_last               1592
_journal_paper_doi               10.1021/ic0614059
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C50 H104 Cl12 Mn7 N6 O12'
_chemical_formula_weight         1791.37
_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                70.2460(10)
_cell_angle_beta                 67.2800(10)
_cell_angle_gamma                71.3640(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8080(2)
_cell_length_b                   13.3640(3)
_cell_length_c                   13.7280(3)
_cell_measurement_reflns_used    8099
_cell_measurement_temperature    173(2)
_cell_volume                     1835.50(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16000
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.7328
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             921
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+1.7319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                6997
_reflns_number_total             8428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0614059si20060727_103356.cif
_cod_data_source_block           ans42
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4306981