Switching nonlinear optical properties by proton transfer in hydrogen-bonded merocyanine dyes: a theoretical investigation at the semi-empirical level
Lacroix, Pascal G.; Lepetit, Christine; Claude Daran, Jean; New Journal of Chemistry 25 (2001) 451–; doi:10.1039/b007726g

data_7051042
_publ_section_title
;
 Switching nonlinear optical properties by proton transfer in
 hydrogen-bonded merocyanine dyes: a theoretical investigation at the
 semi-empirical level
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              451
_journal_paper_doi               10.1039/b007726g
_journal_volume                  25
_journal_year                    2001
_chemical_compound_source        ' synthesized as described'
_chemical_formula_moiety         ' C60 H68 I2 N4 O11 '
_chemical_formula_sum            'C60 H68 I2 N4 O11'
_chemical_formula_weight         1275.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           CRYSTALS
_cell_angle_alpha                91.405(11)
_cell_angle_beta                 94.482(11)
_cell_angle_gamma                99.522(11)
_cell_formula_units_Z            2
_cell_length_a                   8.8875(9)
_cell_length_b                   11.9248(12)
_cell_length_c                   26.990(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      1.86
_cell_volume                     2810.4(5)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  'CRYSTALS Issue 10 (Watkin et al., 1996)'
_computing_structure_refinement  'CRYSTALS Issue 10 (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17533
_diffrn_reflns_theta_full        24.08
_diffrn_reflns_theta_max         24.08
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.4568
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       flat
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9349
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         6529
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Robust-resistant weighting scheme (Prince E, 1982):
 w=y[1-(\DF/6\s(Fo^2^)]^2^' where y=1/\SArTr(x) with 3 coefficients
 Ar(1.68 -.742E-01 1.34) for the Chebyshev polynomial ArTr(x) where
 x was Fc/Fc(max).
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0329
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                6529
_reflns_number_total             8306
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            b007726g.txt
_cod_data_source_block           '[H(M2)2]+I-,1.5H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C60 H68 I2 N4 O11 '
_cod_database_code               7051042