Photochromism of Metal Complexes Composed of Diarylethene Ligands and Zn(II), Mn(II), and Cu(II) Hexafluoroacetylacetonates
Kenji Matsuda; Kohsuke Takayama; Masahiro Irie; Inorganic Chemistry 43 (2004) 482–489; doi:10.1021/ic035020r

data_4310451
_publ_contact_author
;Dr. Kenji Matsuda
Department of Chemistry and Biochemistry
Graduate School of Engineering, Kyushu University
Hakozaki 6-10-1, Higashi-ku, Fukuoka, Japan
;
_publ_section_title
;
 Photochromism of Metal Complexes Composed of Diarylethene Ligands and
 Zn(II), Mn(II), and Cu(II) Hexafluoroacetylacetonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              482
_journal_page_last               489
_journal_paper_doi               10.1021/ic035020r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C35 H18 F18 Mn N2 O4 S2'
_chemical_formula_weight         991.57
_chemical_name_systematic
; 
1,2-bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
bis(hexafluoroacetylacetonato)manganese(II) complex
;
_chemical_temperature_decomposition 200
_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                90.0680(10)
_cell_angle_beta                 92.0120(10)
_cell_angle_gamma                112.1240(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0408(7)
_cell_length_b                   11.6439(8)
_cell_length_c                   17.7049(13)
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.15
_cell_volume                     1916.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16312
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0.09
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.848246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+2.0514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                6917
_reflns_number_total             8169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035020rsi20030830_014130_1.cif
_cod_data_source_block           1aMn(hfac)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'200(decomp.)'. The value '200(decomp.)' was changed to '200'.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4310451