1,2,3-triazoles as conjugative pi-linkers in push-pull chromophores: importance of substituent positioning on intramolecular charge-transfer.
Jarowski, Peter D.; Wu, Yi-Lin; Schweizer, W. Bernd; Diederich, François; Organic letters 10 (2008) 3347–3350; doi:10.1021/ol801253z

data_1504794
_publ_section_title
;
 1,2,3-triazoles as conjugative pi-linkers in push-pull chromophores:
 importance of substituent positioning on intramolecular charge-transfer.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3347
_journal_page_last               3350
_journal_paper_doi               10.1021/ol801253z
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        'Diederich laboratory'
_chemical_formula_moiety         'C17 H20 N6 Si '
_chemical_formula_sum            'C17 H20 N6 Si'
_chemical_formula_weight         336.475
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.094(3)
_cell_angle_beta                 79.232(3)
_cell_angle_gamma                79.611(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4659(3)
_cell_length_b                   8.7955(5)
_cell_length_c                   16.9971(8)
_cell_measurement_reflns_used    5086
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.425
_cell_volume                     930.30(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.02355
_diffrn_orient_matrix_UB_12      -0.15514
_diffrn_orient_matrix_UB_13      0.02875
_diffrn_orient_matrix_UB_21      0.02507
_diffrn_orient_matrix_UB_22      0.03546
_diffrn_orient_matrix_UB_23      0.10763
_diffrn_orient_matrix_UB_31      -0.05694
_diffrn_orient_matrix_UB_32      0.01930
_diffrn_orient_matrix_UB_33      0.00109
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6308
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             356.0
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .01
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                2422
_reflns_number_total             4167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801253z-file003.cif
_cod_data_source_block           11
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C17 H20 N6 Si '
_cod_database_code               1504794