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_7051689
_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         'C43 H18 Cu2 F30 N4 O8 S2'
_chemical_formula_sum            'C43 H18 Cu2 F30 N4 O8 S2'
_chemical_formula_weight         1479.85
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.879(8)
_cell_length_b                   17.879(8)
_cell_length_c                   17.607(8)
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.44
_cell_volume                     5628(4)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            113444
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.46
_diffrn_reflns_theta_min         3.22
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Nonius kappa CCD'
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                6423
_reflns_number_total             8920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901201j.txt
_cod_data_source_block           (hfac)2Cu-1o-Cu(hfac)2
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7051689