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_7051692
_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 F30 N4 O8 S2 Zn2 '
_chemical_formula_sum            'C43 H18 F30 N4 O8 S2 Zn2'
_chemical_formula_weight         1483.53
_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                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.681(5)
_cell_length_b                   17.681(5)
_cell_length_c                   17.726(5)
_cell_measurement_reflns_used    7388
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.30
_cell_volume                     5541(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.889
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.127
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+12.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                5718
_reflns_number_total             7680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901201j.txt
_cod_data_source_block           (hfac)2Zn-1o-Zn(hfac)2
_cod_original_cell_volume        5542(3)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C43 H18 F30 N4 O8 S2 Zn2 '
_cod_database_code               7051692