#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:25:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179969 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/63/7026311.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_7026311
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Qi, Hui-Ling'
'Huo, Li-Hua'
'Ng, Seik Weng'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Syntheses and structures of copper(I) complexes based on Cu(n)X(n) (X =
 Br and I; n = 1, 2 and 4) units and bis(pyridyl) ligands with longer
 flexible spacer.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10038
_journal_page_last               10050
_journal_paper_doi               10.1039/c0dt00336k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C36 H36 Cu2 I2 N8'
_chemical_formula_sum            'C36 H36 Cu2 I2 N8'
_chemical_formula_weight         961.61
_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                96.15(3)
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                98.70(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2176(18)
_cell_length_b                   10.102(2)
_cell_length_c                   10.842(2)
_cell_measurement_reflns_used    7536
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.12
_cell_volume                     889.9(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8763
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_T_max  0.6644
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0266
_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/[σ²(Fo²)+(0.0360P)²+2.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                3480
_reflns_number_total             4013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00336k.txt
_cod_data_source_block           complex3
_cod_original_cell_volume        889.9(3)
_cod_database_code               7026311
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
I1 I 0.69945(3) 0.62761(2) -0.03637(3) 0.03776(9) Uani 1 1 d .
Cu1 Cu 0.61990(6) 0.45599(5) 0.10378(5) 0.03926(13) Uani 1 1 d .
N1 N 0.7092(4) 0.2835(3) 0.0805(3) 0.0348(7) Uani 1 1 d .
N2 N 0.6846(5) -0.0545(4) 0.1761(4) 0.0478(8) Uani 1 1 d .
H2N H 0.7282 -0.1234 0.1730 0.057 Uiso 1 1 calc R
N3 N 0.6969(7) 0.4545(5) 0.6232(4) 0.0688(13) Uani 1 1 d .
H3N H 0.7312 0.4955 0.7072 0.083 Uiso 1 1 calc R
N4 N 0.7333(4) 0.5331(3) 0.3137(3) 0.0382(7) Uani 1 1 d .
C1 C 0.8155(5) 0.2792(4) 0.0267(4) 0.0411(9) Uani 1 1 d .
H1 H 0.8449 0.3540 -0.0075 0.049 Uiso 1 1 calc R
C2 C 0.8826(5) 0.1674(5) 0.0206(5) 0.0456(9) Uani 1 1 d .
H2 H 0.9577 0.1679 -0.0160 0.055 Uiso 1 1 calc R
C3 C 0.8386(5) 0.0553(4) 0.0686(4) 0.0436(9) Uani 1 1 d .
H3 H 0.8818 -0.0213 0.0625 0.052 Uiso 1 1 calc R
C4 C 0.7291(5) 0.0562(4) 0.1264(3) 0.0345(8) Uani 1 1 d .
C5 C 0.6670(5) 0.1740(4) 0.1289(4) 0.0340(7) Uani 1 1 d .
H5 H 0.5927 0.1770 0.1659 0.041 Uiso 1 1 calc R
C6 C 0.5676(6) -0.0611(4) 0.2338(4) 0.0466(10) Uani 1 1 d .
H6A H 0.5284 -0.1557 0.2341 0.056 Uiso 1 1 calc R
H6B H 0.4746 -0.0270 0.1748 0.056 Uiso 1 1 calc R
C7 C 0.6384(5) 0.0196(4) 0.3784(4) 0.0380(8) Uani 1 1 d .
C8 C 0.7721(6) -0.0118(5) 0.4818(5) 0.0521(11) Uani 1 1 d .
H8 H 0.8163 -0.0835 0.4620 0.063 Uiso 1 1 calc R
C9 C 0.8400(6) 0.0638(6) 0.6147(5) 0.0623(13) Uani 1 1 d .
H9 H 0.9288 0.0415 0.6842 0.075 Uiso 1 1 calc R
C10 C 0.7773(6) 0.1721(5) 0.6454(4) 0.0560(12) Uani 1 1 d .
H10 H 0.8250 0.2230 0.7347 0.067 Uiso 1 1 calc R
C11 C 0.6434(6) 0.2046(5) 0.5426(4) 0.0469(10) Uani 1 1 d .
C12 C 0.5747(5) 0.1263(4) 0.4116(4) 0.0429(9) Uani 1 1 d .
H12 H 0.4825 0.1457 0.3431 0.051 Uiso 1 1 calc R
C13 C 0.5771(7) 0.3252(5) 0.5740(5) 0.0612(13) Uani 1 1 d .
H13A H 0.4833 0.3317 0.4909 0.073 Uiso 1 1 calc R
H13B H 0.5396 0.3096 0.6436 0.073 Uiso 1 1 calc R
C14 C 0.7576(6) 0.5139(5) 0.5406(4) 0.0489(10) Uani 1 1 d .
C15 C 0.8955(7) 0.6192(5) 0.5965(5) 0.0610(13) Uani 1 1 d .
H15 H 0.9509 0.6499 0.6917 0.073 Uiso 1 1 calc R
C16 C 0.9500(6) 0.6779(5) 0.5114(5) 0.0616(13) Uani 1 1 d .
H16 H 1.0428 0.7481 0.5487 0.074 Uiso 1 1 calc R
C17 C 0.8664(5) 0.6324(5) 0.3692(5) 0.0482(10) Uani 1 1 d .
H17 H 0.9045 0.6724 0.3119 0.058 Uiso 1 1 calc R
C18 C 0.6812(5) 0.4739(4) 0.3969(4) 0.0405(9) Uani 1 1 d .
H18 H 0.5894 0.4026 0.3569 0.049 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'
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'
N N 0.0061 0.0033 '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
Cu1 I1 Cu1 62.32(3) . 2_665
N4 Cu1 N1 105.19(13) . .
N4 Cu1 I1 111.89(10) . .
N1 Cu1 I1 108.02(9) . .
N4 Cu1 I1 105.98(10) . 2_665
N1 Cu1 I1 107.31(10) . 2_665
I1 Cu1 I1 117.68(3) . 2_665
N4 Cu1 Cu1 128.71(10) . 2_665
N1 Cu1 Cu1 125.89(10) . 2_665
I1 Cu1 Cu1 59.72(3) . 2_665
I1 Cu1 Cu1 57.96(3) 2_665 2_665
C1 N1 C5 118.3(3) . .
C1 N1 Cu1 122.5(3) . .
C5 N1 Cu1 119.0(2) . .
C4 N2 C6 123.4(3) . .
C4 N2 H2N 118.3 . .
C6 N2 H2N 118.3 . .
C14 N3 C13 122.8(4) . .
C14 N3 H3N 118.6 . .
C13 N3 H3N 118.6 . .
C17 N4 C18 119.1(4) . .
C17 N4 Cu1 120.9(3) . .
C18 N4 Cu1 119.7(3) . .
N1 C1 C2 121.9(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 119.9(4) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.9(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
N2 C4 C3 120.9(4) . .
N2 C4 C5 122.6(4) . .
C3 C4 C5 116.5(4) . .
N1 C5 C4 123.4(3) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N2 C6 C7 113.1(4) . .
N2 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
N2 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C8 C7 C12 118.6(4) . .
C8 C7 C6 119.5(4) . .
C12 C7 C6 121.9(4) . .
C7 C8 C9 119.8(4) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 120.8(4) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 119.9(4) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 118.6(4) . .
C12 C11 C13 121.1(4) . .
C10 C11 C13 120.3(4) . .
C11 C12 C7 122.2(4) . .
C11 C12 H12 118.9 . .
C7 C12 H12 118.9 . .
N3 C13 C11 113.4(4) . .
N3 C13 H13A 108.9 . .
C11 C13 H13A 108.9 . .
N3 C13 H13B 108.9 . .
C11 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
N3 C14 C15 121.4(4) . .
N3 C14 C18 121.9(5) . .
C15 C14 C18 116.6(4) . .
C16 C15 C14 119.9(4) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 119.9(5) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
N4 C17 C16 121.1(5) . .
N4 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
N4 C18 C14 123.3(4) . .
N4 C18 H18 118.3 . .
C14 C18 H18 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6391(9) .
I1 Cu1 2.6884(10) 2_665
Cu1 N4 2.065(3) .
Cu1 N1 2.072(3) .
Cu1 I1 2.6884(10) 2_665
Cu1 Cu1 2.757(1) 2_665
N1 C1 1.336(5) .
N1 C5 1.347(5) .
N2 C4 1.373(5) .
N2 C6 1.452(6) .
N2 H2N 0.8600 .
N3 C14 1.382(6) .
N3 C13 1.460(7) .
N3 H3N 0.8600 .
N4 C17 1.324(5) .
N4 C18 1.339(5) .
C1 C2 1.376(6) .
C1 H1 0.9300 .
C2 C3 1.372(6) .
C2 H2 0.9300 .
C3 C4 1.394(6) .
C3 H3 0.9300 .
C4 C5 1.399(5) .
C5 H5 0.9300 .
C6 C7 1.503(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.384(6) .
C7 C12 1.386(6) .
C8 C9 1.384(7) .
C8 H8 0.9300 .
C9 C10 1.384(7) .
C9 H9 0.9300 .
C10 C11 1.387(7) .
C10 H10 0.9300 .
C11 C12 1.379(6) .
C11 C13 1.512(7) .
C12 H12 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.387(7) .
C14 C18 1.395(6) .
C15 C16 1.367(8) .
C15 H15 0.9300 .
C16 C17 1.389(7) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N I1 0.86 3.10 3.802(4) 140.1 1_545
N3 H3N I1 0.86 3.10 3.900(4) 156.2 1_556
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
_geom_torsion_site_symmetry_4
Cu1 I1 Cu1 N4 -123.08(11) 2_665 .
Cu1 I1 Cu1 N1 121.60(10) 2_665 .
Cu1 I1 Cu1 I1 0.0 2_665 2_665
N4 Cu1 N1 C1 -107.5(3) . .
I1 Cu1 N1 C1 12.2(3) . .
I1 Cu1 N1 C1 140.0(3) 2_665 .
Cu1 Cu1 N1 C1 77.4(3) 2_665 .
N4 Cu1 N1 C5 68.3(3) . .
I1 Cu1 N1 C5 -172.1(2) . .
I1 Cu1 N1 C5 -44.2(3) 2_665 .
Cu1 Cu1 N1 C5 -106.8(3) 2_665 .
N1 Cu1 N4 C17 96.6(3) . .
I1 Cu1 N4 C17 -20.4(3) . .
I1 Cu1 N4 C17 -149.9(3) 2_665 .
Cu1 Cu1 N4 C17 -88.4(3) 2_665 .
N1 Cu1 N4 C18 -77.2(3) . .
I1 Cu1 N4 C18 165.8(3) . .
I1 Cu1 N4 C18 36.3(3) 2_665 .
Cu1 Cu1 N4 C18 97.8(3) 2_665 .
C5 N1 C1 C2 -0.4(6) . .
Cu1 N1 C1 C2 175.4(3) . .
N1 C1 C2 C3 1.1(7) . .
C1 C2 C3 C4 -1.5(6) . .
C6 N2 C4 C3 -178.2(4) . .
C6 N2 C4 C5 1.0(6) . .
C2 C3 C4 N2 -179.4(4) . .
C2 C3 C4 C5 1.3(6) . .
C1 N1 C5 C4 0.3(6) . .
Cu1 N1 C5 C4 -175.7(3) . .
N2 C4 C5 N1 -180.0(4) . .
C3 C4 C5 N1 -0.7(6) . .
C4 N2 C6 C7 -77.1(5) . .
N2 C6 C7 C8 -59.3(5) . .
N2 C6 C7 C12 120.0(4) . .
C12 C7 C8 C9 -0.6(7) . .
C6 C7 C8 C9 178.8(4) . .
C7 C8 C9 C10 -1.0(8) . .
C8 C9 C10 C11 1.0(8) . .
C9 C10 C11 C12 0.6(7) . .
C9 C10 C11 C13 -178.2(5) . .
C10 C11 C12 C7 -2.3(6) . .
C13 C11 C12 C7 176.6(4) . .
C8 C7 C12 C11 2.2(6) . .
C6 C7 C12 C11 -177.1(4) . .
C14 N3 C13 C11 67.1(6) . .
C12 C11 C13 N3 -119.5(5) . .
C10 C11 C13 N3 59.3(6) . .
C13 N3 C14 C15 -165.6(5) . .
C13 N3 C14 C18 16.2(7) . .
N3 C14 C15 C16 -178.4(5) . .
C18 C14 C15 C16 -0.2(7) . .
C14 C15 C16 C17 0.4(8) . .
C18 N4 C17 C16 -1.5(6) . .
Cu1 N4 C17 C16 -175.3(3) . .
C15 C16 C17 N4 0.4(7) . .
C17 N4 C18 C14 1.8(6) . .
Cu1 N4 C18 C14 175.7(3) . .
N3 C14 C18 N4 177.3(4) . .
C15 C14 C18 N4 -1.0(6) . .
