Molecular Structures and Magnetic Properties of the Mixed-Ligand Complexes of Bis(hexafluoroacetylacetonato)manganese(II), -copper(II), and -zinc(II) with 4,4'-Bis(N-tert-butyl-N-oxylamino)-2,2'-bipyridine. Isosceles Triangular Hetero-Three-Spin Systems Consisting of Aminoxyls and Metal Ions
Akira Sakane; Harumi Kumada; Satoru Karasawa; Noboru Koga; Hiizu Iwamura; Inorganic Chemistry 39 (2000) 2891–2896; doi:10.1021/ic991205f

data_4321095
_publ_contact_author_address
;
  Graduate School of Pharmaceutical Sciences, Kyushu University
 Maidashi, Higashi-ku
 Fukuoka 812-858
 Japan
;
_publ_contact_author_email       ' sakane@yakukaws.phar.kyushu-u.ac.jp '
_publ_contact_author_fax         ' +81-92-642-6590 '
_publ_contact_author_name        'Akira, Sakane'
_publ_contact_author_phone       ' +81-92-642-6592 '
_publ_section_title
;
 Molecular Structures and Magnetic Properties of the Mixed-Ligand
 Complexes of Bis(hexafluoroacetylacetonato)manganese(II), -copper(II),
 and -zinc(II) with 4,4'-Bis(N-tert-butyl-N-oxylamino)-2,2'-bipyridine.
 Isosceles Triangular Hetero-Three-Spin Systems Consisting of Aminoxyls
 and Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2891
_journal_page_last               2896
_journal_paper_doi               10.1021/ic991205f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C28 H26 F12 N4 Mn O6 '
_chemical_formula_sum            'C28 H26 F12 Mn N4 O6'
_chemical_formula_weight         797.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.73(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.68(2)
_cell_length_b                   22.052(3)
_cell_length_c                   13.275(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3448(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03848
_diffrn_orient_matrix_UB_12      -0.01249
_diffrn_orient_matrix_UB_13      0.05028
_diffrn_orient_matrix_UB_21      -0.00340
_diffrn_orient_matrix_UB_22      -0.04281
_diffrn_orient_matrix_UB_23      -0.02587
_diffrn_orient_matrix_UB_31      0.07561
_diffrn_orient_matrix_UB_32      -0.00823
_diffrn_orient_matrix_UB_33      0.05813
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05635
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        4.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.400
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     283
_refine_ls_number_reflns         1826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0700
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0700
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                1826
_reflns_number_total             4072
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic991205f_3.cif
_cod_data_source_block           '_[Mn(hfac)2-4]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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 

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 
;
_cod_original_cell_volume        3448(4)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C28 H26 F12 N4 Mn O6 '
_cod_database_code               4321095