Mixed Valence Mn(II)/Mn(III) [3 x 3] Grid Complexes: Structural, Electrochemical, Spectroscopic, and Magnetic Properties
Laurence K. Thompson; Timothy L. Kelly; Louise N. Dawe; Hilde Grove; Martin T. Lemaire; Judith A. K. Howard; Elinor C. Spencer; Craig J. Matthews; Stuart T. Onions; Simon J. Coles; Peter N. Horton; Michael B. Hursthouse; Mark E. Light; Inorganic Chemistry 43 (2004) 7605–7616; doi:10.1021/ic040083a

data_4312042
_publ_section_title
;
 Mixed Valence Mn(II)/Mn(III) [3 x 3] Grid Complexes: Structural,
 Electrochemical, Spectroscopic, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7605
_journal_page_last               7616
_journal_paper_doi               10.1021/ic040083a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C114 H84 Cl6 Mn9 N54 O12, 7(Cl O4)'
_chemical_formula_sum            'C114 H84 Cl13 Mn9 N54 O40'
_chemical_formula_weight         3805.66
_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                74.7190(10)
_cell_angle_beta                 77.6970(10)
_cell_angle_gamma                64.7770(10)
_cell_formula_units_Z            2
_cell_length_a                   19.1150(10)
_cell_length_b                   19.7221(10)
_cell_length_c                   26.8334(14)
_cell_measurement_reflns_used    2068
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      16.9085
_cell_measurement_theta_min      2.4925
_cell_volume                     8768.8(8)
_computing_cell_refinement       'Bruker SMART 1998'
_computing_data_collection       'Bruker SMART 1998'
_computing_data_reduction        'Bruker SAINT 1998'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Proteum M'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bede microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.2142
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44501
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.663000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, G. M. (1998)).
Program for Absorption Correction.
University of G\"ottingen, Germany.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       'Not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1743
_refine_ls_number_reflns         25082
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1800
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.302
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2631
_reflns_number_gt                9233
_reflns_number_total             25082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040083a_4.cif
_cod_data_source_block           03ecs032(10)
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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               4312042