Copper Immobilized on Nanosilica Triazine Dendrimer (Cu(II)-TD@nSiO2)-Catalyzed Regioselective Synthesis of 1,4-Disubstituted 1,2,3-Triazoles and Bis- and Tris-Triazoles via a One-Pot Multicomponent Click Reaction.
Nasr-Esfahani, Mahboobeh; Mohammadpoor-Baltork, Iraj; Khosropour, Ahmad R.; Moghadam, Majid; Mirkhani, Valiollah; Tangestaninejad, Shahram; Amiri Rudbari, Hadi; The Journal of organic chemistry 79 (2014) 1437–; doi:10.1021/jo402170n

data_4029009
_publ_section_title
;
 Copper Immobilized on Nanosilica Triazine Dendrimer
 (Cu(II)-TD@nSiO2)-Catalyzed Regioselective Synthesis of 1,4-Disubstituted
 1,2,3-Triazoles and Bis- and Tris-Triazoles via a One-Pot Multicomponent
 Click Reaction.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1437
_journal_paper_doi               10.1021/jo402170n
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C17 H17 N3'
_chemical_formula_sum            'C17 H17 N3'
_chemical_formula_weight         263.34
_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           SHELXL-97
_cell_angle_alpha                104.534(11)
_cell_angle_beta                 98.370(12)
_cell_angle_gamma                93.921(12)
_cell_formula_units_Z            2
_cell_length_a                   5.6469(8)
_cell_length_b                   9.0685(12)
_cell_length_c                   14.814(2)
_cell_measurement_temperature    298(2)
_cell_volume                     722.14(18)
_computing_cell_refinement       'X-Area 1.52'
_computing_data_collection       'X-Area 1.52 (Stoe & Cie GmbH, 2007)'
_computing_data_reduction        'X-Area 1.52'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.793
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device_type  'STOE IPDS 2T Image Plate diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5065
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.9928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                1458
_reflns_number_total             2118
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo402170n_si_002.cif
_cod_data_source_block           t+p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        722.13(17)
_cod_database_code               4029009