Synthesis, Structure, and Magnetic Properties of a Cyclic Dimer of Bis(hexafluoroacetylacetonato) {1,3-bis(N-tert-butyl-N-oxylamino)-5-tert-butylbenzene}manganese(II)
Gunter Görlitz; Takashi Hayamizu; Tetsuji Itoh; Kenji Matsuda; Hiizu Iwamura; Inorganic Chemistry 37 (1998) 2083–2085; doi:10.1021/ic971398b

data_4322749
_publ_contact_author
;
    Hiizu Iwamura
 Institute for Fundamental Research in Organic Chemistry 
 Kyushu University 
 Hakozaki, Higashi-ku 
 Fukuoka 812-81 
 Japan
;
_publ_contact_author_email       ' iwamura@ms.ifoc.kyushu-u.ac.jp '
_publ_contact_author_fax         ' +81-92-642-2735 '
_publ_contact_author_phone       ' +81-92-642-2720 '
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of a Cyclic Dimer of
 Bis(hexafluoroacetylacetonato)
 {1,3-bis(N-tert-butyl-N-oxylamino)-5-tert-butylbenzene}manganese(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2083
_journal_page_last               2085
_journal_paper_doi               10.1021/ic971398b
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C56 H64 F24 N4 Mn2 O12 '
_chemical_formula_sum            'C56 H64 F24 Mn2 N4 O12'
_chemical_formula_weight         1550.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Sep  4 19:00:39 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.63(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.631(10)
_cell_length_b                   11.271(9)
_cell_length_c                   40.29(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      14.3
_cell_volume                     7095(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04504
_diffrn_orient_matrix_UB_12      -0.06256
_diffrn_orient_matrix_UB_13      -0.00166
_diffrn_orient_matrix_UB_21      -0.04154
_diffrn_orient_matrix_UB_22      -0.05219
_diffrn_orient_matrix_UB_23      -0.01243
_diffrn_orient_matrix_UB_31      0.01849
_diffrn_orient_matrix_UB_32      0.03513
_diffrn_orient_matrix_UB_33      -0.02143
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.401
_diffrn_reflns_av_sigmaI/netI    0.187
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            16918
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        -0.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3160.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       0.00081(5)
_refine_ls_extinction_method     'Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.993
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     884
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0738
_refine_ls_shift/esd_max         2.6750
_refine_ls_shift/esd_mean        0.0870
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0519
_reflns_number_observed          5189
_reflns_number_total             16576
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic971398b.cif
_cod_data_source_block           C56H64F24N4Mn2O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7096(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C56 H64 F24 N4 Mn2 O12 '
_cod_database_code               4322749