#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210960.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_7210960
loop_
_publ_author_name
'Yuan, Shuai'
'Wang, Hua'
'Wang, Deng-Xu'
'Lu, Hai-Feng'
'Feng, Sheng-Yu'
'Sun, Di'
_publ_section_title
;
 Reactant ratio-modulated six new copper(i)--iodide coordination complexes
 based on diverse [CumIm] aggregates and biimidazole linkers: syntheses,
 structures and temperature-dependent luminescence properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7792
_journal_paper_doi               10.1039/c3ce41021h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H27 Cu3 I3 N6'
_chemical_formula_weight         898.78
_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                106.7680(10)
_cell_angle_beta                 90.2070(10)
_cell_angle_gamma                101.7260(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2961(9)
_cell_length_b                   10.7386(10)
_cell_length_c                   11.9132(10)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.79
_cell_volume                     1232.14(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6113
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    6.342
_exptl_absorpt_correction_T_max  0.5696
_exptl_absorpt_correction_T_min  0.4497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0249
_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)+(0.0282P)²+2.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                3930
_reflns_number_total             4280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41021h.txt
_cod_data_source_block           3-160k
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7210960
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 0.70373(5) -0.59972(6) 0.20390(5) 0.02464(14) Uani 1 1 d .
Cu2 Cu -0.08180(6) 0.51320(6) 0.39795(5) 0.02801(14) Uani 1 1 d .
Cu3 Cu -0.16620(5) 0.24142(6) 0.26249(5) 0.02616(14) Uani 1 1 d .
I1 I 0.57533(3) -0.83488(3) 0.18632(3) 0.02740(9) Uani 1 1 d .
I2 I -0.15176(3) 0.32060(3) 0.49690(2) 0.02208(9) Uani 1 1 d .
I3 I -0.04034(3) 0.43928(3) 0.16891(2) 0.02123(8) Uani 1 1 d .
C1 C 0.3819(5) -0.5385(5) 0.2228(5) 0.0316(11) Uani 1 1 d .
H1A H 0.3162 -0.5962 0.1600 0.047 Uiso 1 1 calc R
H1B H 0.3383 -0.4787 0.2813 0.047 Uiso 1 1 calc R
H1C H 0.4214 -0.5933 0.2603 0.047 Uiso 1 1 calc R
C2 C 0.4883(4) -0.4581(4) 0.1722(4) 0.0216(9) Uani 1 1 d .
C3 C 0.6751(4) -0.3750(4) 0.1138(4) 0.0240(10) Uani 1 1 d .
H3 H 0.7665 -0.3586 0.0983 0.029 Uiso 1 1 calc R
C4 C 0.5851(4) -0.3118(4) 0.0854(4) 0.0250(10) Uani 1 1 d .
H4 H 0.6008 -0.2438 0.0478 0.030 Uiso 1 1 calc R
C5 C 0.3414(5) -0.3238(5) 0.1127(4) 0.0261(10) Uani 1 1 d .
H5A H 0.2660 -0.3993 0.1078 0.031 Uiso 1 1 calc R
H5B H 0.3367 -0.2981 0.0396 0.031 Uiso 1 1 calc R
C6 C 0.3290(5) -0.2063(5) 0.2178(4) 0.0285(11) Uani 1 1 d .
H6A H 0.3402 -0.2303 0.2910 0.034 Uiso 1 1 calc R
H6B H 0.4016 -0.1294 0.2194 0.034 Uiso 1 1 calc R
C7 C 0.1962(5) -0.1653(5) 0.2150(4) 0.0276(11) Uani 1 1 d .
H7A H 0.1854 -0.1053 0.2933 0.033 Uiso 1 1 calc R
H7B H 0.1239 -0.2456 0.1995 0.033 Uiso 1 1 calc R
C8 C 0.1819(4) -0.0951(5) 0.1228(4) 0.0228(10) Uani 1 1 d .
H8A H 0.2590 -0.0200 0.1325 0.027 Uiso 1 1 calc R
H8B H 0.1814 -0.1581 0.0435 0.027 Uiso 1 1 calc R
C9 C 0.1475(5) 0.1755(5) 0.2820(4) 0.0313(11) Uani 1 1 d .
H9A H 0.2127 0.2134 0.2346 0.047 Uiso 1 1 calc R
H9B H 0.1915 0.1343 0.3304 0.047 Uiso 1 1 calc R
H9C H 0.1090 0.2462 0.3330 0.047 Uiso 1 1 calc R
C10 C 0.0400(4) 0.0728(4) 0.2030(4) 0.0202(9) Uani 1 1 d .
C11 C -0.0602(4) -0.1123(4) 0.0732(4) 0.0235(10) Uani 1 1 d .
H11 H -0.0784 -0.1981 0.0173 0.028 Uiso 1 1 calc R
C12 C -0.1470(4) -0.0316(4) 0.1098(4) 0.0219(9) Uani 1 1 d .
H12 H -0.2381 -0.0524 0.0830 0.026 Uiso 1 1 calc R
C13 C -0.1110(5) 0.8179(5) 0.3607(4) 0.0287(11) Uani 1 1 d .
H13A H -0.1492 0.8470 0.2995 0.043 Uiso 1 1 calc R
H13B H -0.0481 0.7623 0.3265 0.043 Uiso 1 1 calc R
H13C H -0.0645 0.8960 0.4231 0.043 Uiso 1 1 calc R
C14 C -0.2192(4) 0.7398(4) 0.4105(4) 0.0209(9) Uani 1 1 d .
C15 C -0.3377(4) 0.5910(5) 0.4782(4) 0.0249(10) Uani 1 1 d .
H15 H -0.3652 0.5126 0.5013 0.030 Uiso 1 1 calc R
C16 C -0.4083(4) 0.6860(5) 0.4887(4) 0.0258(10) Uani 1 1 d .
H16 H -0.4932 0.6869 0.5194 0.031 Uiso 1 1 calc R
C17 C -0.3672(5) 0.9035(5) 0.4351(4) 0.0268(10) Uani 1 1 d .
H17A H -0.3899 0.8924 0.3515 0.032 Uiso 1 1 calc R
H17B H -0.2895 0.9785 0.4623 0.032 Uiso 1 1 calc R
C18 C -0.4827(5) 0.9361(4) 0.5059(4) 0.0244(10) Uani 1 1 d .
H18A H -0.4604 0.9471 0.5896 0.029 Uiso 1 1 calc R
H18B H -0.5609 0.8616 0.4786 0.029 Uiso 1 1 calc R
N1 N 0.6150(3) -0.4675(4) 0.1688(3) 0.0198(8) Uani 1 1 d .
N2 N 0.4662(3) -0.3657(4) 0.1221(3) 0.0212(8) Uani 1 1 d .
N3 N -0.0844(3) 0.0843(3) 0.1910(3) 0.0194(8) Uani 1 1 d .
N4 N 0.0589(3) -0.0449(4) 0.1332(3) 0.0200(8) Uani 1 1 d .
N5 N -0.2196(4) 0.6245(4) 0.4290(3) 0.0223(8) Uani 1 1 d .
N6 N -0.3322(3) 0.7823(4) 0.4456(3) 0.0207(8) Uani 1 1 d .
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
N1 Cu1 I1 121.12(10) . .
N1 Cu1 Cu3 175.38(11) . 1_645
I1 Cu1 Cu3 62.90(2) . 1_645
N1 Cu1 I3 113.76(10) . 1_645
I1 Cu1 I3 119.07(2) . 1_645
Cu3 Cu1 I3 63.862(19) 1_645 1_645
N1 Cu1 Cu2 114.67(10) . 1_645
I1 Cu1 Cu2 115.10(2) . 1_645
Cu3 Cu1 Cu2 60.72(2) 1_645 1_645
I3 Cu1 Cu2 56.326(17) 1_645 1_645
N5 Cu2 I2 107.75(11) . .
N5 Cu2 I3 110.58(11) . .
I2 Cu2 I3 116.77(2) . .
N5 Cu2 I2 105.92(11) . 2_566
I2 Cu2 I2 110.57(2) . 2_566
I3 Cu2 I2 104.74(2) . 2_566
N5 Cu2 Cu3 117.33(11) . .
I2 Cu2 Cu3 57.968(19) . .
I3 Cu2 Cu3 60.185(18) . .
I2 Cu2 Cu3 136.73(2) 2_566 .
N5 Cu2 Cu1 71.18(11) . 1_465
I2 Cu2 Cu1 95.05(2) . 1_465
I3 Cu2 Cu1 55.126(17) . 1_465
I2 Cu2 Cu1 153.44(3) 2_566 1_465
Cu3 Cu2 Cu1 52.966(19) . 1_465
N3 Cu3 Cu1 141.27(11) . 1_465
N3 Cu3 I2 114.48(10) . .
Cu1 Cu3 I2 104.20(2) 1_465 .
N3 Cu3 I1 106.18(10) . 1_465
Cu1 Cu3 I1 57.510(19) 1_465 1_465
I2 Cu3 I1 108.11(2) . 1_465
N3 Cu3 I3 105.38(10) . .
Cu1 Cu3 I3 58.581(19) 1_465 .
I2 Cu3 I3 112.67(2) . .
I1 Cu3 I3 109.78(2) 1_465 .
N3 Cu3 Cu2 138.22(10) . .
Cu1 Cu3 Cu2 66.31(2) 1_465 .
I2 Cu3 Cu2 57.164(18) . .
I1 Cu3 Cu2 115.33(2) 1_465 .
I3 Cu3 Cu2 56.786(18) . .
Cu1 I1 Cu3 59.593(19) . 1_645
Cu2 I2 Cu3 64.87(2) . .
Cu2 I2 Cu2 69.43(2) . 2_566
Cu3 I2 Cu2 115.43(2) . 2_566
Cu1 I3 Cu2 68.548(19) 1_465 .
Cu1 I3 Cu3 57.557(17) 1_465 .
Cu2 I3 Cu3 63.029(18) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 111.0(4) . .
N1 C2 C1 125.6(4) . .
N2 C2 C1 123.4(4) . .
C4 C3 N1 110.2(4) . .
C4 C3 H3 124.9 . .
N1 C3 H3 124.9 . .
C3 C4 N2 106.0(4) . .
C3 C4 H4 127.0 . .
N2 C4 H4 127.0 . .
N2 C5 C6 111.5(4) . .
N2 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
N2 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
C7 C6 C5 113.0(4) . .
C7 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C6 C7 C8 113.8(4) . .
C6 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
C6 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
N4 C8 C7 111.2(3) . .
N4 C8 H8A 109.4 . .
C7 C8 H8A 109.4 . .
N4 C8 H8B 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 N4 111.2(4) . .
N3 C10 C9 125.3(4) . .
N4 C10 C9 123.4(4) . .
C12 C11 N4 106.0(4) . .
C12 C11 H11 127.0 . .
N4 C11 H11 127.0 . .
C11 C12 N3 110.2(4) . .
C11 C12 H12 124.9 . .
N3 C12 H12 124.9 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N5 C14 N6 110.9(4) . .
N5 C14 C13 126.3(4) . .
N6 C14 C13 122.8(4) . .
C16 C15 N5 109.8(4) . .
C16 C15 H15 125.1 . .
N5 C15 H15 125.1 . .
C15 C16 N6 106.3(4) . .
C15 C16 H16 126.8 . .
N6 C16 H16 126.8 . .
N6 C17 C18 111.9(4) . .
N6 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
N6 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 C18 111.0(5) . 2_476
C17 C18 H18A 109.4 . .
C18 C18 H18A 109.4 2_476 .
C17 C18 H18B 109.4 . .
C18 C18 H18B 109.4 2_476 .
H18A C18 H18B 108.0 . .
C2 N1 C3 105.0(4) . .
C2 N1 Cu1 130.6(3) . .
C3 N1 Cu1 123.5(3) . .
C2 N2 C4 107.7(4) . .
C2 N2 C5 127.3(4) . .
C4 N2 C5 125.0(4) . .
C10 N3 C12 105.4(4) . .
C10 N3 Cu3 128.9(3) . .
C12 N3 Cu3 125.5(3) . .
C10 N4 C11 107.2(4) . .
C10 N4 C8 127.6(4) . .
C11 N4 C8 125.2(4) . .
C14 N5 C15 106.2(4) . .
C14 N5 Cu2 129.8(3) . .
C15 N5 Cu2 124.0(3) . .
C14 N6 C16 106.7(4) . .
C14 N6 C17 125.9(4) . .
C16 N6 C17 127.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.973(4) . ?
Cu1 I1 2.5503(7) . ?
Cu1 Cu3 2.6076(8) 1_645 y
Cu1 I3 2.6369(6) 1_645 ?
Cu1 Cu2 2.9914(9) 1_645 y
Cu2 N5 2.004(4) . ?
Cu2 I2 2.6445(7) . ?
Cu2 I3 2.6748(7) . ?
Cu2 I2 2.7351(7) 2_566 ?
Cu2 Cu3 2.8493(8) . y
Cu2 Cu1 2.9914(9) 1_465 ?
Cu3 N3 2.009(4) . ?
Cu3 Cu1 2.6076(8) 1_465 ?
Cu3 I2 2.6681(7) . ?
Cu3 I1 2.6915(7) 1_465 ?
Cu3 I3 2.7739(7) . ?
I1 Cu3 2.6915(7) 1_645 ?
I2 Cu2 2.7351(7) 2_566 ?
I3 Cu1 2.6369(6) 1_465 ?
C1 C2 1.493(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.329(5) . ?
C2 N2 1.349(6) . ?
C3 C4 1.349(7) . ?
C3 N1 1.388(6) . ?
C3 H3 0.9500 . ?
C4 N2 1.374(6) . ?
C4 H4 0.9500 . ?
C5 N2 1.460(6) . ?
C5 C6 1.527(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.466(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.492(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.322(6) . ?
C10 N4 1.351(5) . ?
C11 C12 1.357(6) . ?
C11 N4 1.368(6) . ?
C11 H11 0.9500 . ?
C12 N3 1.369(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.486(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N5 1.317(6) . ?
C14 N6 1.359(5) . ?
C15 C16 1.347(7) . ?
C15 N5 1.379(6) . ?
C15 H15 0.9500 . ?
C16 N6 1.388(6) . ?
C16 H16 0.9500 . ?
C17 N6 1.457(6) . ?
C17 C18 1.501(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C18 1.529(9) 2_476 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
