#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031841.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_7031841
loop_
_publ_author_name
'Tan, Da-Wei'
'Xie, Jing-Bo'
'Li, Qi'
'Li, Hong-Xi'
'Li, Jun-Chi'
'Li, Hai-Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Syntheses and structures of copper complexes of
 3-(6-(1H-pyrazol-1-yl)pyridin-2-yl)pyrazol-1-ide and their excellent
 performance in the syntheses of nitriles and aldehydes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14061
_journal_page_last               14071
_journal_paper_doi               10.1039/c4dt01765j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C22 H16 Cu3 I3 N10'
_chemical_formula_sum            'C22 H16 Cu3 I3 N10'
_chemical_formula_weight         991.77
_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                 108.588(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.170(5)
_cell_length_b                   10.516(3)
_cell_length_c                   16.232(5)
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.35
_cell_volume                     2616.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20917
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    5.991
_exptl_absorpt_correction_T_max  0.7956
_exptl_absorpt_correction_T_min  0.4474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0313
_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)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2051
_reflns_number_total             2423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01765j2.cif
_cod_data_source_block           t
_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 7031837--7031841.cif.
;
_cod_original_cell_volume        2616.3(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7031841
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
I1 I 0.12797(2) 1.23424(3) 0.350668(19) 0.03922(14) Uani 1 1 d .
I2 I 0.0000 1.59462(4) 0.2500 0.03646(15) Uani 1 2 d S
Cu1 Cu 0.11191(3) 0.94796(5) 0.33571(3) 0.02844(16) Uani 1 1 d .
Cu2 Cu 0.0000 1.35502(8) 0.2500 0.0423(2) Uani 1 2 d S
N1 N -0.0887(2) 0.9125(3) 0.2868(2) 0.0274(8) Uani 1 1 d .
N2 N -0.0071(2) 0.9180(3) 0.3427(2) 0.0274(8) Uani 1 1 d .
N3 N 0.1405(2) 0.9066(3) 0.4596(2) 0.0275(8) Uani 1 1 d .
N4 N 0.2804(2) 0.9442(4) 0.4666(2) 0.0314(8) Uani 1 1 d .
N5 N 0.2464(2) 0.9540(4) 0.3776(2) 0.0308(8) Uani 1 1 d .
C1 C -0.1405(3) 0.8649(4) 0.3289(3) 0.0329(10) Uani 1 1 d .
H1 H -0.2001 0.8513 0.3041 0.039 Uiso 1 1 calc R
C2 C -0.0935(3) 0.8387(4) 0.4138(3) 0.0317(10) Uani 1 1 d .
H2 H -0.1138 0.8060 0.4570 0.038 Uiso 1 1 calc R
C3 C -0.0090(3) 0.8723(4) 0.4199(3) 0.0266(9) Uani 1 1 d .
C4 C 0.0750(3) 0.8693(4) 0.4893(3) 0.0282(9) Uani 1 1 d .
C5 C 0.0939(3) 0.8339(4) 0.5753(3) 0.0332(10) Uani 1 1 d .
H5 H 0.0498 0.8072 0.5966 0.040 Uiso 1 1 calc R
C6 C 0.1791(3) 0.8388(4) 0.6289(3) 0.0347(10) Uani 1 1 d .
H6 H 0.1922 0.8165 0.6871 0.042 Uiso 1 1 calc R
C7 C 0.2463(3) 0.8766(5) 0.5975(3) 0.0366(11) Uani 1 1 d .
H7 H 0.3041 0.8802 0.6332 0.044 Uiso 1 1 calc R
C8 C 0.2222(3) 0.9083(4) 0.5111(3) 0.0293(10) Uani 1 1 d .
C9 C 0.3648(3) 0.9741(5) 0.4944(3) 0.0400(12) Uani 1 1 d .
H9 H 0.4013 0.9735 0.5518 0.048 Uiso 1 1 calc R
C10 C 0.3879(3) 1.0056(5) 0.4238(3) 0.0397(11) Uani 1 1 d .
H10 H 0.4427 1.0310 0.4228 0.048 Uiso 1 1 calc R
C11 C 0.3126(3) 0.9920(4) 0.3533(3) 0.0361(11) Uani 1 1 d .
H11 H 0.3093 1.0078 0.2960 0.043 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'
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
Cu2 I1 Cu1 114.58(2) . .
N1 Cu1 N3 156.00(14) 2 .
N1 Cu1 N2 98.82(13) 2 .
N3 Cu1 N2 79.77(13) . .
N1 Cu1 N5 100.58(14) 2 .
N3 Cu1 N5 77.87(13) . .
N2 Cu1 N5 157.50(13) . .
N1 Cu1 I1 104.92(10) 2 .
N3 Cu1 I1 98.74(10) . .
N2 Cu1 I1 102.30(10) . .
N5 Cu1 I1 83.59(11) . .
I2 Cu2 I1 120.11(2) . 2
I2 Cu2 I1 120.11(2) . .
I1 Cu2 I1 119.78(4) 2 .
C1 N1 N2 108.1(3) . .
C1 N1 Cu1 130.5(3) . 2
N2 N1 Cu1 120.9(3) . 2
N1 N2 C3 107.7(3) . .
N1 N2 Cu1 136.7(3) . .
C3 N2 Cu1 114.7(3) . .
C8 N3 C4 121.1(4) . .
C8 N3 Cu1 120.5(3) . .
C4 N3 Cu1 118.3(3) . .
C9 N4 N5 111.2(4) . .
C9 N4 C8 132.1(4) . .
N5 N4 C8 116.7(3) . .
C11 N5 N4 104.2(3) . .
C11 N5 Cu1 141.6(3) . .
N4 N5 Cu1 111.8(2) . .
N1 C1 C2 110.6(4) . .
N1 C1 H1 124.7 . .
C2 C1 H1 124.7 . .
C1 C2 C3 103.8(4) . .
C1 C2 H2 128.1 . .
C3 C2 H2 128.1 . .
N2 C3 C2 109.8(4) . .
N2 C3 C4 115.6(4) . .
C2 C3 C4 134.7(4) . .
N3 C4 C5 119.4(4) . .
N3 C4 C3 111.0(4) . .
C5 C4 C3 129.5(4) . .
C6 C5 C4 118.9(4) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C7 121.3(4) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C8 C7 C6 116.2(4) . .
C8 C7 H7 121.9 . .
C6 C7 H7 121.9 . .
N3 C8 C7 123.0(4) . .
N3 C8 N4 112.1(4) . .
C7 C8 N4 124.9(4) . .
N4 C9 C10 107.5(4) . .
N4 C9 H9 126.3 . .
C10 C9 H9 126.3 . .
C9 C10 C11 105.4(4) . .
C9 C10 H10 127.3 . .
C11 C10 H10 127.3 . .
N5 C11 C10 111.7(4) . .
N5 C11 H11 124.2 . .
C10 C11 H11 124.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.5318(7) .
I1 Cu1 3.0250(11) .
I2 Cu2 2.5197(12) .
Cu1 N1 1.938(3) 2
Cu1 N3 1.963(3) .
Cu1 N2 1.989(4) .
Cu1 N5 2.062(4) .
Cu2 I1 2.5318(7) 2
N1 C1 1.337(5) .
N1 N2 1.343(5) .
N1 Cu1 1.938(3) 2
N2 C3 1.351(5) .
N3 C8 1.320(5) .
N3 C4 1.354(5) .
N4 C9 1.332(6) .
N4 N5 1.376(5) .
N4 C8 1.408(6) .
N5 C11 1.316(6) .
C1 C2 1.372(6) .
C1 H1 0.9300 .
C2 C3 1.384(6) .
C2 H2 0.9300 .
C3 C4 1.463(6) .
C4 C5 1.382(6) .
C5 C6 1.376(6) .
C5 H5 0.9300 .
C6 C7 1.396(6) .
C6 H6 0.9300 .
C7 C8 1.372(6) .
C7 H7 0.9300 .
C9 C10 1.355(7) .
C9 H9 0.9300 .
C10 C11 1.387(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
