Photo-controlled release and uptake of Cu(hfac)2 in solution for a binuclear copper complex with a photochromic dithiazolylethene bridging ligand
Giraud, Marion; Léaustic, Anne; Guillot, Régis; Yu, Pei; Dorlet, Pierre; Métivier, Rémi; Nakatani, Keitaro; New Journal of Chemistry 33 (2009) 1380–; doi:10.1039/b901201j

data_7051691
_publ_section_title
;
 Photo-controlled release and uptake of Cu(hfac)2 in solution for a
 binuclear copper complex with a photochromic dithiazolylethene
 bridging ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1380
_journal_paper_doi               10.1039/b901201j
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C24 H9 Cu F19 N2 O4 S'
_chemical_formula_sum            'C24 H9 Cu F19 N2 O4 S'
_chemical_formula_weight         845.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                107.0200(10)
_cell_angle_beta                 100.3160(10)
_cell_angle_gamma                104.6300(10)
_cell_formula_units_Z            4
_cell_length_a                   14.4416(4)
_cell_length_b                   15.5291(4)
_cell_length_c                   15.5304(3)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3099.57(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         14111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+1.9391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                8320
_reflns_number_total             14111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901201j.txt
_cod_data_source_block           (hfac)2Cu-2
_cod_original_cell_volume        3099.57(13)
_cod_original_formula_sum        'C24 H9 Cu F19 N2 O4 S '
_cod_database_code               7051691