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_4310456
_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_contact_author_email       ' kmatsuda@cstf.kyushu-u.ac.jp'
_publ_contact_author_fax         ' 81(92)6423568 '
_publ_contact_author_phone       ' 81(92)6424132 '
_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            'C40 H19 Cu1.5 F24 N2 O6 S2'
_chemical_formula_weight         1239.00
_chemical_name_systematic
; 
closed ring isomer of 1,2-bis(5-(4-pyridyl)-2-methyl-3-thienyl)
hexafluorocyclopentenebis(hexafluoroacetylacetonato)copper(II)
complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.546(6)
_cell_length_b                   20.176(10)
_cell_length_c                   23.434(13)
_cell_measurement_temperature    283
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.33
_cell_volume                     4984(5)
_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 0.839
_diffrn_measured_fraction_theta_max 0.839
_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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.3989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13618
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0.14
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.847749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2450
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.721
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.721
_refine_ls_R_factor_all          0.3129
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                2171
_reflns_number_total             9638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035020rsi20030830_014130_6.cif
_cod_data_source_block           1b2(Cu(hfac)2)3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_formula_sum        'C40 H19 Cu1.50 F24 N2 O6 S2'
_cod_database_code               4310456