#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:06:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180003 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/97/7029763.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_7029763
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         'C32 H28 Cl4 Cu N6 S2'
_chemical_formula_sum            'C32 H28 Cl4 Cu N6 S2'
_chemical_formula_weight         766.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.437(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.1631(10)
_cell_length_b                   13.4153(5)
_cell_length_c                   8.5786(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3515.2(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_method       'phi and omega 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40948
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.410
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      2.016
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.1664
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4696
_refine_ls_wR_factor_ref         0.4939
_reflns_number_gt                3134
_reflns_number_total             4639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00323c2.cif
_cod_data_source_block           dm-05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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/7029763.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7029763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
N3 N 0.3093(2) 0.5138(4) -0.0211(8) 0.0450(14) Uani 1 1 d .
Cl2 Cl 0.48649(5) 0.6839(2) 0.5119(2) 0.0608(7) Uani 1 1 d .
N2 N 0.3053(2) 0.4150(5) -0.0444(10) 0.0542(17) Uani 1 1 d .
Cu1 Cu 0.2500 0.2500 0.0000 0.0487(6) Uani 1 2 d S
S1 S 0.18077(8) 0.35201(18) 0.1024(3) 0.0616(8) Uani 1 1 d .
N1 N 0.2705(2) 0.3891(5) 0.0136(8) 0.0513(16) Uani 1 1 d .
Cl1 Cl 0.27634(9) 0.23269(17) 0.2722(3) 0.0626(7) Uani 1 1 d .
C1 C 0.4423(3) 0.6505(8) 0.3336(13) 0.070(3) Uani 1 1 d D
C2 C 0.4425(3) 0.5527(9) 0.2666(14) 0.078(3) Uani 1 1 d D
H2B H 0.4639 0.5068 0.3103 0.093 Uiso 1 1 calc R
C3 C 0.4122(3) 0.5286(7) 0.1431(11) 0.060(2) Uani 1 1 d D
H3A H 0.4122 0.4648 0.1005 0.071 Uiso 1 1 calc R
C4 C 0.3805(3) 0.5956(6) 0.0751(11) 0.055(2) Uani 1 1 d D
C5 C 0.3805(3) 0.6918(7) 0.1368(15) 0.071(3) Uani 1 1 d D
H5A H 0.3598 0.7381 0.0889 0.085 Uiso 1 1 calc R
C6 C 0.4109(5) 0.7175(10) 0.2676(17) 0.095(4) Uani 1 1 d D
H6A H 0.4103 0.7806 0.3120 0.114 Uiso 1 1 calc R
C7 C 0.3453(3) 0.5667(7) -0.0687(11) 0.056(2) Uani 1 1 d .
H7A H 0.3341 0.6264 -0.1267 0.067 Uiso 1 1 calc R
H7B H 0.3581 0.5248 -0.1394 0.067 Uiso 1 1 calc R
C8 C 0.2772(3) 0.5497(6) 0.0499(10) 0.0473(17) Uani 1 1 d .
H8A H 0.2731 0.6153 0.0787 0.057 Uiso 1 1 calc R
C9 C 0.2523(2) 0.4690(6) 0.0700(9) 0.0439(16) Uani 1 1 d .
C10 C 0.2132(3) 0.4609(7) 0.1500(13) 0.066(3) Uani 1 1 d .
H10A H 0.1947 0.5188 0.1209 0.080 Uiso 1 1 calc R
H10B H 0.2237 0.4629 0.2642 0.080 Uiso 1 1 calc R
C11 C 0.1384(3) 0.3853(9) -0.0537(14) 0.076(3) Uani 1 1 d D
C12 C 0.1198(4) 0.3042(12) -0.1524(18) 0.108(5) Uani 1 1 d D
H12A H 0.1326 0.2412 -0.1405 0.129 Uiso 1 1 calc R
C13 C 0.0836(6) 0.3209(17) -0.262(2) 0.165(11) Uani 1 1 d D
H13A H 0.0718 0.2689 -0.3289 0.199 Uiso 1 1 calc R
C14 C 0.0634(7) 0.412(2) -0.281(3) 0.42(5) Uani 1 1 d D
H14A H 0.0394 0.4232 -0.3626 0.505 Uiso 1 1 calc R
C15 C 0.0796(10) 0.4891(16) -0.173(6) 0.38(4) Uani 1 1 d D
H15A H 0.0638 0.5476 -0.1710 0.453 Uiso 1 1 calc R
C16 C 0.1189(8) 0.4764(14) -0.073(4) 0.216(14) Uani 1 1 d D
H16A H 0.1325 0.5308 -0.0165 0.259 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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N2 N3 C8 111.2(6) . .
N2 N3 C7 119.6(6) . .
C8 N3 C7 129.1(6) . .
N1 N2 N3 105.2(6) . .
N1 Cu1 N1 180.0(4) 7 .
N1 Cu1 Cl1 89.4(2) 7 7
N1 Cu1 Cl1 90.6(2) . 7
N1 Cu1 Cl1 90.6(2) 7 .
N1 Cu1 Cl1 89.4(2) . .
Cl1 Cu1 Cl1 180.00(11) 7 .
C11 S1 C10 106.0(6) . .
N2 N1 C9 111.1(6) . .
N2 N1 Cu1 120.5(5) . .
C9 N1 Cu1 128.3(5) . .
C6 C1 C2 119.7(10) . .
C6 C1 Cl2 121.7(8) . .
C2 C1 Cl2 118.7(8) . .
C3 C2 C1 119.4(11) . .
C2 C3 C4 121.4(10) . .
C3 C4 C5 119.9(9) . .
C3 C4 C7 121.1(8) . .
C5 C4 C7 119.1(8) . .
C6 C5 C4 119.6(10) . .
C1 C6 C5 120.0(10) . .
N3 C7 C4 111.6(7) . .
C9 C8 N3 105.2(6) . .
N1 C9 C8 107.2(7) . .
N1 C9 C10 122.6(7) . .
C8 C9 C10 130.0(7) . .
C9 C10 S1 115.2(6) . .
C16 C11 C12 119.5(14) . .
C16 C11 S1 125.2(13) . .
C12 C11 S1 114.6(10) . .
C13 C12 C11 118.4(15) . .
C12 C13 C14 122.3(17) . .
C13 C14 C15 118.7(17) . .
C16 C15 C14 119(2) . .
C11 C16 C15 121.0(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N3 N2 1.343(9) .
N3 C8 1.359(10) .
N3 C7 1.451(10) .
Cl2 C1 1.897(10) .
N2 N1 1.325(10) .
Cu1 N1 1.969(6) 7
Cu1 N1 1.969(6) .
Cu1 Cl1 2.328(2) 7
Cu1 Cl1 2.328(2) .
S1 C11 1.742(12) .
S1 C10 1.777(9) .
N1 C9 1.347(10) .
C1 C6 1.367(17) .
C1 C2 1.433(15) .
C2 C3 1.312(13) .
C3 C4 1.377(13) .
C4 C5 1.396(12) .
C4 C7 1.530(13) .
C5 C6 1.362(17) .
C8 C9 1.362(11) .
C9 C10 1.516(12) .
C11 C16 1.361(19) .
C11 C12 1.430(15) .
C12 C13 1.339(19) .
C13 C14 1.37(2) .
C14 C15 1.41(2) .
C15 C16 1.36(2) .
