#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:45:19 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179934 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022910.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_7022910
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Jiang, Lu'
'Zuo, Jing-Lin'
'Hor, T. S. Andy'
_publ_section_title
;
 Hybrid NS ligands supported Cu(I)/(II) complexes for azide-alkyne
 cycloaddition reactions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11319
_journal_page_last               11326
_journal_paper_doi               10.1039/c3dt50247c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C11 H10 Cu2 I2 N2 S'
_chemical_formula_weight         583.15
_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                92.5260(10)
_cell_angle_beta                 93.7820(10)
_cell_angle_gamma                109.7160(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7667(4)
_cell_length_b                   8.2376(4)
_cell_length_c                   12.2411(6)
_cell_measurement_reflns_used    6921
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.63
_cell_volume                     733.82(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9485
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    7.229
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.1601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0207P)²+0.7417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                3218
_reflns_number_total             3358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50247c.txt
_cod_data_source_block           3
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022910
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 0.57506(5) 0.59877(5) 0.92348(3) 0.03151(9) Uani 1 1 d .
Cu2 Cu -0.39048(4) 0.55693(5) 0.58811(3) 0.02560(9) Uani 1 1 d .
I1 I 0.37672(3) 0.69379(3) 1.057767(15) 0.03022(6) Uani 1 1 d .
I2 I -0.40199(2) 0.77302(2) 0.437411(14) 0.02713(6) Uani 1 1 d .
S1 S 0.46690(8) 0.63912(8) 0.73502(5) 0.01957(12) Uani 1 1 d .
N1 N 0.7985(3) 0.7912(3) 0.87786(19) 0.0233(4) Uani 1 1 d .
N2 N -0.1253(3) 0.5839(3) 0.62959(19) 0.0234(4) Uani 1 1 d .
C1 C 0.9714(4) 0.8108(4) 0.9167(2) 0.0277(6) Uani 1 1 d .
H1 H 0.9894 0.7344 0.9674 0.033 Uiso 1 1 calc R
C2 C 1.1229(4) 0.9386(4) 0.8851(3) 0.0307(6) Uani 1 1 d .
H2 H 1.2414 0.9500 0.9150 0.037 Uiso 1 1 calc R
C3 C 1.0986(4) 1.0493(4) 0.8092(3) 0.0339(7) Uani 1 1 d .
H3 H 1.1998 1.1377 0.7867 0.041 Uiso 1 1 calc R
C4 C 0.9213(4) 1.0275(4) 0.7664(3) 0.0312(6) Uani 1 1 d .
H4 H 0.9013 1.0992 0.7130 0.037 Uiso 1 1 calc R
C5 C 0.7751(4) 0.8998(3) 0.8032(2) 0.0231(5) Uani 1 1 d .
C6 C 0.5797(4) 0.8716(4) 0.7603(2) 0.0256(5) Uani 1 1 d .
H6A H 0.5773 0.9295 0.6923 0.031 Uiso 1 1 calc R
H6B H 0.5177 0.9179 0.8145 0.031 Uiso 1 1 calc R
C7 C 0.0139(4) 0.7075(4) 0.5914(2) 0.0282(6) Uani 1 1 d .
H7 H -0.0136 0.7823 0.5427 0.034 Uiso 1 1 calc R
C8 C 0.1970(4) 0.7308(4) 0.6201(2) 0.0279(6) Uani 1 1 d .
H8 H 0.2909 0.8177 0.5904 0.033 Uiso 1 1 calc R
C9 C 0.2386(3) 0.6237(3) 0.6934(2) 0.0200(5) Uani 1 1 d .
C10 C 0.0962(4) 0.4964(4) 0.7341(2) 0.0295(6) Uani 1 1 d .
H10 H 0.1200 0.4221 0.7844 0.035 Uiso 1 1 calc R
C11 C -0.0827(4) 0.4804(4) 0.6991(3) 0.0305(6) Uani 1 1 d .
H11 H -0.1790 0.3919 0.7259 0.037 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 S1 78.46(7) . .
N1 Cu1 I1 114.36(7) . 2_667
S1 Cu1 I1 113.52(2) . 2_667
N1 Cu1 I1 116.00(7) . .
S1 Cu1 I1 107.50(2) . .
I1 Cu1 I1 119.461(14) 2_667 .
N1 Cu1 Cu1 147.57(7) . 2_667
S1 Cu1 Cu1 133.93(3) . 2_667
I1 Cu1 Cu1 60.006(15) 2_667 2_667
I1 Cu1 Cu1 59.455(15) . 2_667
N2 Cu2 S1 112.71(7) . 1_455
N2 Cu2 Cu2 134.03(7) . 2_466
S1 Cu2 Cu2 113.22(2) 1_455 2_466
N2 Cu2 I2 108.85(7) . .
S1 Cu2 I2 104.29(2) 1_455 .
Cu2 Cu2 I2 60.789(14) 2_466 .
N2 Cu2 I2 110.96(7) . 2_466
S1 Cu2 I2 98.02(2) 1_455 2_466
Cu2 Cu2 I2 60.561(14) 2_466 2_466
I2 Cu2 I2 121.350(13) . 2_466
Cu1 I1 Cu1 60.540(14) 2_667 .
Cu2 I2 Cu2 58.651(13) . 2_466
C9 S1 C6 101.83(12) . .
C9 S1 Cu2 111.26(9) . 1_655
C6 S1 Cu2 105.60(10) . 1_655
C9 S1 Cu1 124.40(9) . .
C6 S1 Cu1 89.64(10) . .
Cu2 S1 Cu1 117.51(3) 1_655 .
C1 N1 C5 118.0(2) . .
C1 N1 Cu1 122.3(2) . .
C5 N1 Cu1 119.68(18) . .
C11 N2 C7 117.3(2) . .
C11 N2 Cu2 120.65(19) . .
C7 N2 Cu2 122.03(19) . .
N1 C1 C2 122.6(3) . .
C3 C2 C1 119.2(3) . .
C2 C3 C4 118.6(3) . .
C5 C4 C3 119.4(3) . .
N1 C5 C4 122.1(2) . .
N1 C5 C6 116.3(2) . .
C4 C5 C6 121.6(3) . .
C5 C6 S1 106.48(19) . .
N2 C7 C8 123.2(3) . .
C9 C8 C7 118.8(3) . .
C10 C9 C8 118.7(2) . .
C10 C9 S1 118.4(2) . .
C8 C9 S1 122.9(2) . .
C9 C10 C11 118.7(3) . .
N2 C11 C10 123.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.046(2) .
Cu1 S1 2.4775(7) .
Cu1 I1 2.5782(4) 2_667
Cu1 I1 2.5927(4) .
Cu1 Cu1 2.6066(7) 2_667
Cu2 N2 2.023(2) .
Cu2 S1 2.3625(7) 1_455
Cu2 Cu2 2.5861(7) 2_466
Cu2 I2 2.6372(4) .
Cu2 I2 2.6431(4) 2_466
I1 Cu1 2.5782(4) 2_667
I2 Cu2 2.6431(4) 2_466
S1 C9 1.773(3) .
S1 C6 1.819(3) .
S1 Cu2 2.3624(7) 1_655
N1 C1 1.348(3) .
N1 C5 1.352(4) .
N2 C11 1.334(4) .
N2 C7 1.338(4) .
C1 C2 1.380(4) .
C2 C3 1.378(5) .
C3 C4 1.390(4) .
C4 C5 1.379(4) .
C5 C6 1.510(4) .
C7 C8 1.388(4) .
C8 C9 1.382(4) .
C9 C10 1.381(4) .
C10 C11 1.387(4) .
