Dithiazolylethene-based molecular switches for nonlinear optical properties and fluorescence: synthesis, crystal structure and ligating properties
Giraud, Marion; Léaustic, Anne; Guillot, Régis; Yu, Pei; Lacroix, Pascal G.; Nakatani, Keitaro; Pansu, Robert; Maurel, François; Journal of Materials Chemistry 17 (2007) 4414–; doi:10.1039/b704806h

data_7202901
_publ_section_title
;
 Dithiazolylethene-based molecular switches for nonlinear optical
 properties and fluorescence: synthesis, crystal structure and ligating
 properties
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4414
_journal_paper_doi               10.1039/b704806h
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C35 H18 F18 Mn N4 O7 S2'
_chemical_formula_sum            'C35 H18 F18 Mn N4 O7 S2'
_chemical_formula_weight         1067.58
_chemical_name_common
;
Mn (1-(5-ethoxy-2-(4-nitrophenyl)thiazoyl)-2-(4-methyl-2-(2-
pyridyl)thiazoyl) perfluorocyclopentene) (hfac)2
;
_chemical_name_systematic
;
Mn [1-[5-ethoxy-2-(4-nitrophenyl)thiazoyl]-2-[4-methyl-2-(2-pyridyl)thiazoyl]
perfluorocyclopentene] (hfac)2
;
_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                83.695(2)
_cell_angle_beta                 87.711(2)
_cell_angle_gamma                73.878(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9560(6)
_cell_length_b                   12.0233(9)
_cell_length_c                   19.2448(14)
_cell_measurement_reflns_used    3674
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.59
_cell_volume                     1978.7(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.693
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13780
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.42
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'X8 APEX II Bruker'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                6581
_reflns_number_total             9860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704806h.txt
_cod_data_source_block           Mn(hfac)2.2a
_cod_database_code               7202901