#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:06:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180003 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/97/7029761.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7029761
loop_
_publ_author_name
'Mendoza-Espinosa, Daniel'
'Negrón-Silva, Guillermo Enrique'
'Angeles-Beltrán, Deyanira'
'Alvarez-Hernández, Alejandro'
'Suárez-Castillo, Oscar R'
'Santillán, Rosa'
_publ_section_title
;
 Copper(ii) complexes supported by click generated mixed NN, NO, and NS
 1,2,3-triazole based ligands and their catalytic activity in azide-alkyne
 cycloaddition.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7069
_journal_page_last               7077
_journal_paper_doi               10.1039/c4dt00323c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H32 Cl4 Cu N6 O2'
_chemical_formula_sum            'C34 H32 Cl4 Cu N6 O2'
_chemical_formula_weight         762.00
_chemical_name_systematic
; 
 ? 
;
_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                97.304(3)
_cell_angle_beta                 102.771(3)
_cell_angle_gamma                98.187(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2326(3)
_cell_length_b                   8.3664(4)
_cell_length_c                   15.0156(5)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     865.18(6)
_computing_cell_refinement       CrisAlisPro
_computing_data_collection       'Agilent Gemini'
_computing_data_reduction        CrisAlisPro
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19934
_diffrn_reflns_theta_full        73.69
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         3.06
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Nedle
_exptl_crystal_F_000             391
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.3211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2895
_reflns_number_total             3441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00323c2.cif
_cod_data_source_block           dm01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029761.cif.
;
_cod_database_code               7029761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 1.0000 0.5000 0.03529(13) Uani 1 2 d S
Cl2 Cl 1.08873(10) 0.66531(12) 0.89076(6) 0.0878(3) Uani 1 1 d .
Cl1 Cl -0.28439(7) 0.84501(7) 0.49494(4) 0.05152(16) Uani 1 1 d .
O1 O 0.0420(2) 0.7811(2) 0.32062(11) 0.0513(4) Uani 1 1 d .
N1 N 0.1321(2) 0.8091(2) 0.52082(12) 0.0374(4) Uani 1 1 d .
C2 C 0.2056(3) 0.7151(3) 0.46122(14) 0.0382(4) Uani 1 1 d .
N2 N 0.1427(2) 0.7493(2) 0.59833(12) 0.0409(4) Uani 1 1 d .
C6 C -0.2187(4) 0.7894(4) 0.09093(17) 0.0668(7) Uani 1 1 d .
H6A H -0.1431 0.7364 0.0585 0.080 Uiso 1 1 calc R
C8 C -0.5131(5) 0.8833(4) 0.0918(2) 0.0761(9) Uani 1 1 d .
H8A H -0.6355 0.8947 0.0605 0.091 Uiso 1 1 calc R
N3 N 0.2229(2) 0.6160(2) 0.58788(12) 0.0398(4) Uani 1 1 d .
C7 C -0.3999(5) 0.8076(5) 0.0457(2) 0.0820(10) Uani 1 1 d .
H7A H -0.4452 0.7675 -0.0172 0.098 Uiso 1 1 calc R
C12 C 0.4747(3) 0.5716(3) 0.72065(14) 0.0396(5) Uani 1 1 d .
C5 C -0.1484(3) 0.8496(3) 0.18448(15) 0.0475(5) Uani 1 1 d .
C1 C 0.2609(3) 0.5898(3) 0.50437(15) 0.0426(5) Uani 1 1 d .
H1A H 0.3140 0.5038 0.4807 0.051 Uiso 1 1 calc R
C10 C -0.2648(4) 0.9243(3) 0.23062(18) 0.0601(7) Uani 1 1 d .
H10A H -0.2212 0.9633 0.2938 0.072 Uiso 1 1 calc R
C17 C 0.6166(3) 0.6706(3) 0.69495(16) 0.0462(5) Uani 1 1 d .
H17A H 0.5849 0.7181 0.6422 0.055 Uiso 1 1 calc R
C9 C -0.4470(4) 0.9425(4) 0.1841(2) 0.0695(8) Uani 1 1 d .
H9A H -0.5240 0.9951 0.2159 0.083 Uiso 1 1 calc R
C16 C 0.8061(3) 0.7003(3) 0.74685(17) 0.0525(6) Uani 1 1 d .
H16A H 0.9016 0.7658 0.7287 0.063 Uiso 1 1 calc R
C4 C 0.0497(4) 0.8314(3) 0.23463(17) 0.0550(6) Uani 1 1 d .
H4A H 0.0973 0.7508 0.1974 0.066 Uiso 1 1 calc R
H4B H 0.1371 0.9350 0.2450 0.066 Uiso 1 1 calc R
C11 C 0.2670(3) 0.5267(3) 0.66511(16) 0.0471(5) Uani 1 1 d .
H11A H 0.2389 0.4103 0.6412 0.057 Uiso 1 1 calc R
H11B H 0.1835 0.5480 0.7060 0.057 Uiso 1 1 calc R
C13 C 0.5241(3) 0.5038(3) 0.80063(16) 0.0499(5) Uani 1 1 d .
H13A H 0.4294 0.4377 0.8190 0.060 Uiso 1 1 calc R
C3 C 0.2245(3) 0.7586(3) 0.37029(15) 0.0442(5) Uani 1 1 d .
H3A H 0.3178 0.8585 0.3795 0.053 Uiso 1 1 calc R
H3B H 0.2685 0.6718 0.3358 0.053 Uiso 1 1 calc R
C15 C 0.8502(3) 0.6308(3) 0.82569(16) 0.0536(6) Uani 1 1 d .
C14 C 0.7125(4) 0.5333(3) 0.85331(16) 0.0556(6) Uani 1 1 d .
H14A H 0.7447 0.4874 0.9067 0.067 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N1 180.000(1) . 2_576
N1 Cu1 Cl1 90.19(5) . .
N1 Cu1 Cl1 89.81(5) 2_576 .
N1 Cu1 Cl1 89.81(5) . 2_576
N1 Cu1 Cl1 90.19(5) 2_576 2_576
Cl1 Cu1 Cl1 180.000(16) . 2_576
C3 O1 C4 111.91(17) . .
N2 N1 C2 110.37(17) . .
N2 N1 Cu1 120.33(13) . .
C2 N1 Cu1 129.07(14) . .
N1 C2 C1 106.60(18) . .
N1 C2 C3 122.55(19) . .
C1 C2 C3 130.77(19) . .
N1 N2 N3 105.92(16) . .
C7 C6 C5 120.3(3) . .
C7 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C7 C8 C9 119.8(3) . .
C7 C8 H8A 120.1 . .
C9 C8 H8A 120.1 . .
N2 N3 C1 111.31(17) . .
N2 N3 C11 119.54(18) . .
C1 N3 C11 129.05(19) . .
C8 C7 C6 120.9(3) . .
C8 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C17 C12 C13 118.8(2) . .
C17 C12 C11 124.0(2) . .
C13 C12 C11 117.2(2) . .
C10 C5 C6 118.4(2) . .
C10 C5 C4 120.7(2) . .
C6 C5 C4 120.9(2) . .
N3 C1 C2 105.79(18) . .
N3 C1 H1A 127.1 . .
C2 C1 H1A 127.1 . .
C5 C10 C9 120.7(2) . .
C5 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C12 C17 C16 120.9(2) . .
C12 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C8 C9 C10 119.9(3) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C15 C16 C17 118.8(2) . .
C15 C16 H16A 120.6 . .
C17 C16 H16A 120.6 . .
O1 C4 C5 109.36(19) . .
O1 C4 H4A 109.8 . .
C5 C4 H4A 109.8 . .
O1 C4 H4B 109.8 . .
C5 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
N3 C11 C12 113.66(18) . .
N3 C11 H11A 108.8 . .
C12 C11 H11A 108.8 . .
N3 C11 H11B 108.8 . .
C12 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C14 C13 C12 120.9(2) . .
C14 C13 H13A 119.6 . .
C12 C13 H13A 119.6 . .
O1 C3 C2 108.33(17) . .
O1 C3 H3A 110.0 . .
C2 C3 H3A 110.0 . .
O1 C3 H3B 110.0 . .
C2 C3 H3B 110.0 . .
H3A C3 H3B 108.4 . .
C14 C15 C16 121.6(2) . .
C14 C15 Cl2 119.2(2) . .
C16 C15 Cl2 119.2(2) . .
C15 C14 C13 119.0(2) . .
C15 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9976(16) .
Cu1 N1 1.9976(16) 2_576
Cu1 Cl1 2.2504(5) .
Cu1 Cl1 2.2504(5) 2_576
Cl2 C15 1.748(2) .
O1 C3 1.416(3) .
O1 C4 1.418(3) .
N1 N2 1.315(2) .
N1 C2 1.361(3) .
C2 C1 1.362(3) .
C2 C3 1.487(3) .
N2 N3 1.336(2) .
C6 C7 1.375(4) .
C6 C5 1.385(3) .
C6 H6A 0.9300 .
C8 C7 1.355(5) .
C8 C9 1.365(4) .
C8 H8A 0.9300 .
N3 C1 1.340(3) .
N3 C11 1.460(3) .
C7 H7A 0.9300 .
C12 C17 1.379(3) .
C12 C13 1.390(3) .
C12 C11 1.516(3) .
C5 C10 1.370(4) .
C5 C4 1.503(3) .
C1 H1A 0.9300 .
C10 C9 1.387(4) .
C10 H10A 0.9300 .
C17 C16 1.389(3) .
C17 H17A 0.9300 .
C9 H9A 0.9300 .
C16 C15 1.379(4) .
C16 H16A 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C13 C14 1.386(3) .
C13 H13A 0.9300 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C15 C14 1.366(4) .
C14 H14A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N1 Cu1 N1 N2 107(79) 2_576
Cl1 Cu1 N1 N2 -67.15(15) .
Cl1 Cu1 N1 N2 112.85(15) 2_576
N1 Cu1 N1 C2 -79(79) 2_576
Cl1 Cu1 N1 C2 106.72(17) .
Cl1 Cu1 N1 C2 -73.28(17) 2_576
N2 N1 C2 C1 1.1(2) .
Cu1 N1 C2 C1 -173.30(14) .
N2 N1 C2 C3 -175.93(18) .
Cu1 N1 C2 C3 9.7(3) .
C2 N1 N2 N3 -0.2(2) .
Cu1 N1 N2 N3 174.72(12) .
N1 N2 N3 C1 -0.7(2) .
N1 N2 N3 C11 175.86(17) .
C9 C8 C7 C6 0.1(5) .
C5 C6 C7 C8 -0.5(5) .
C7 C6 C5 C10 1.2(4) .
C7 C6 C5 C4 -179.7(3) .
N2 N3 C1 C2 1.4(2) .
C11 N3 C1 C2 -174.8(2) .
N1 C2 C1 N3 -1.4(2) .
C3 C2 C1 N3 175.2(2) .
C6 C5 C10 C9 -1.5(4) .
C4 C5 C10 C9 179.4(3) .
C13 C12 C17 C16 1.0(3) .
C11 C12 C17 C16 -176.8(2) .
C7 C8 C9 C10 -0.4(5) .
C5 C10 C9 C8 1.1(5) .
C12 C17 C16 C15 -0.9(4) .
C3 O1 C4 C5 178.8(2) .
C10 C5 C4 O1 43.4(3) .
C6 C5 C4 O1 -135.7(3) .
N2 N3 C11 C12 -97.1(2) .
C1 N3 C11 C12 78.9(3) .
C17 C12 C11 N3 -8.2(3) .
C13 C12 C11 N3 174.0(2) .
C17 C12 C13 C14 -0.6(4) .
C11 C12 C13 C14 177.4(2) .
C4 O1 C3 C2 176.95(19) .
N1 C2 C3 O1 -54.4(3) .
C1 C2 C3 O1 129.4(2) .
C17 C16 C15 C14 0.4(4) .
C17 C16 C15 Cl2 179.24(19) .
C16 C15 C14 C13 0.0(4) .
Cl2 C15 C14 C13 -178.8(2) .
C12 C13 C14 C15 0.1(4) .
