Structures of Copper Complexes of the Hybrid [SNS] Ligand of Bis(2-(benzylthio)ethyl)amine and Facile Catalytic Formation of 1-Benzyl-4-phenyl-1H-1,2,3-triazole through Click Reaction
Shi-Qiang Bai; Lip Lin Koh; T. S. Andy Hor; Inorganic Chemistry 48 (2009) 1207–1213; doi:10.1021/ic801690v

data_4301308
_publ_contact_author_address
;
Department of Chemistry, National University of Singapore,
Kent Ridge, Singapore 117543
;
_publ_contact_author_email       andyhor@nus.edu.sg
_publ_contact_author_fax         65-6873-1324
_publ_contact_author_name        'Prof. T. S. Andy Hor'
_publ_contact_author_phone       65-6516-2663
_publ_section_title
;
Structures of Copper Complexes of the Hybrid [SNS] Ligand of
Bis(2-(benzylthio)ethyl)amine and Facile Catalytic Formation of
1-Benzyl-4-phenyl-1H-1,2,3-triazole through Click Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1207
_journal_page_last               1213
_journal_paper_doi               10.1021/ic801690v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H23 Cl2 Cu N S2'
_chemical_formula_weight         451.93
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   13.636(2)
_cell_length_c                   11.4792(19)
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13716
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'Long Rod'
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_exptl_crystal_size_min          0.08
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_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^)+(0.0760P)^2^+0.8632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                3312
_reflns_number_total             4639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801690v_si_001_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_cell_volume        2022.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301308