#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210961.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_7210961
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                106.782(3)
_cell_angle_beta                 90.335(3)
_cell_angle_gamma                101.715(3)
_cell_formula_units_Z            2
_cell_length_a                   10.352(2)
_cell_length_b                   10.760(2)
_cell_length_c                   11.977(2)
_cell_measurement_reflns_used    3116
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      54.539
_cell_measurement_theta_min      4.531
_cell_volume                     1247.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0376
_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            6102
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_T_max  0.5732
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.392
_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         0.965
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0398
_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)+(0.0417P)²+2.1920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3652
_reflns_number_total             4295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41021h.txt
_cod_data_source_block           3-220k
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7210961
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 0.70147(8) -0.60188(8) 0.20213(7) 0.0340(2) Uani 1 1 d .
Cu2 Cu -0.08211(8) 0.51502(8) 0.39906(8) 0.0389(2) Uani 1 1 d .
Cu3 Cu -0.16783(8) 0.23881(8) 0.26179(8) 0.0360(2) Uani 1 1 d .
I1 I 0.57478(4) -0.83712(5) 0.18587(4) 0.03771(14) Uani 1 1 d .
I2 I -0.15216(4) 0.32061(4) 0.49577(4) 0.02930(13) Uani 1 1 d .
I3 I -0.04287(4) 0.43902(4) 0.17013(3) 0.02876(12) Uani 1 1 d .
C1 C 0.3806(7) -0.5417(8) 0.2207(7) 0.0456(19) Uani 1 1 d .
H1A H 0.3166 -0.5980 0.1578 0.068 Uiso 1 1 calc R
H1B H 0.3368 -0.4843 0.2787 0.068 Uiso 1 1 calc R
H1C H 0.4197 -0.5967 0.2566 0.068 Uiso 1 1 calc R
C2 C 0.4861(6) -0.4591(6) 0.1729(6) 0.0295(15) Uani 1 1 d .
C3 C 0.6734(6) -0.3756(6) 0.1165(6) 0.0312(15) Uani 1 1 d .
H3 H 0.7637 -0.3587 0.1028 0.037 Uiso 1 1 calc R
C4 C 0.5823(7) -0.3117(7) 0.0879(6) 0.0372(16) Uani 1 1 d .
H4 H 0.5972 -0.2446 0.0508 0.045 Uiso 1 1 calc R
C5 C 0.3388(6) -0.3254(7) 0.1128(6) 0.0339(16) Uani 1 1 d .
H5A H 0.2649 -0.4007 0.1069 0.041 Uiso 1 1 calc R
H5B H 0.3351 -0.2993 0.0411 0.041 Uiso 1 1 calc R
C6 C 0.3260(7) -0.2102(7) 0.2172(7) 0.0419(18) Uani 1 1 d .
H6A H 0.3982 -0.1342 0.2206 0.050 Uiso 1 1 calc R
H6B H 0.3350 -0.2353 0.2888 0.050 Uiso 1 1 calc R
C7 C 0.1938(7) -0.1684(7) 0.2125(6) 0.0355(16) Uani 1 1 d .
H7A H 0.1224 -0.2478 0.1957 0.043 Uiso 1 1 calc R
H7B H 0.1821 -0.1101 0.2897 0.043 Uiso 1 1 calc R
C8 C 0.1805(6) -0.0969(7) 0.1222(6) 0.0317(15) Uani 1 1 d .
H8A H 0.2570 -0.0231 0.1323 0.038 Uiso 1 1 calc R
H8B H 0.1794 -0.1584 0.0437 0.038 Uiso 1 1 calc R
C9 C 0.1442(7) 0.1736(7) 0.2816(7) 0.0440(18) Uani 1 1 d .
H9A H 0.2085 0.2111 0.2351 0.066 Uiso 1 1 calc R
H9B H 0.1875 0.1334 0.3297 0.066 Uiso 1 1 calc R
H9C H 0.1059 0.2434 0.3312 0.066 Uiso 1 1 calc R
C10 C 0.0391(6) 0.0718(6) 0.2036(5) 0.0269(14) Uani 1 1 d .
C11 C -0.0613(6) -0.1141(6) 0.0726(6) 0.0336(16) Uani 1 1 d .
H11 H -0.0789 -0.1990 0.0178 0.040 Uiso 1 1 calc R
C12 C -0.1466(6) -0.0337(6) 0.1083(6) 0.0287(14) Uani 1 1 d .
H12 H -0.2359 -0.0543 0.0808 0.034 Uiso 1 1 calc R
C13 C -0.1115(6) 0.8185(7) 0.3625(7) 0.0387(17) Uani 1 1 d .
H13A H -0.1488 0.8473 0.3021 0.058 Uiso 1 1 calc R
H13B H -0.0491 0.7642 0.3292 0.058 Uiso 1 1 calc R
H13C H -0.0665 0.8957 0.4245 0.058 Uiso 1 1 calc R
C14 C -0.2194(6) 0.7394(6) 0.4109(5) 0.0251(13) Uani 1 1 d .
C15 C -0.3382(6) 0.5923(6) 0.4773(5) 0.0284(14) Uani 1 1 d .
H15 H -0.3651 0.5146 0.4997 0.034 Uiso 1 1 calc R
C16 C -0.4085(7) 0.6860(7) 0.4878(6) 0.0378(17) Uani 1 1 d .
H16 H -0.4923 0.6863 0.5176 0.045 Uiso 1 1 calc R
C17 C -0.3685(7) 0.9042(6) 0.4348(7) 0.0370(17) Uani 1 1 d .
H17A H -0.3923 0.8925 0.3525 0.044 Uiso 1 1 calc R
H17B H -0.2920 0.9786 0.4606 0.044 Uiso 1 1 calc R
C18 C -0.4820(6) 0.9363(6) 0.5061(6) 0.0312(15) Uani 1 1 d .
H18A H -0.4584 0.9481 0.5885 0.037 Uiso 1 1 calc R
H18B H -0.5588 0.8622 0.4802 0.037 Uiso 1 1 calc R
N1 N 0.6122(5) -0.4682(5) 0.1681(4) 0.0277(12) Uani 1 1 d .
N2 N 0.4649(5) -0.3657(5) 0.1246(5) 0.0324(13) Uani 1 1 d .
N3 N -0.0857(5) 0.0825(5) 0.1901(4) 0.0265(12) Uani 1 1 d .
N4 N 0.0580(5) -0.0452(5) 0.1338(4) 0.0260(11) Uani 1 1 d .
N5 N -0.2207(5) 0.6259(5) 0.4290(4) 0.0275(12) Uani 1 1 d .
N6 N -0.3327(5) 0.7831(5) 0.4457(5) 0.0285(12) 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 121.57(15) . .
N1 Cu1 Cu3 174.93(15) . 1_645
I1 Cu1 Cu3 62.56(3) . 1_645
N1 Cu1 I3 113.91(15) . 1_645
I1 Cu1 I3 119.15(3) . 1_645
Cu3 Cu1 I3 63.84(3) 1_645 1_645
N1 Cu1 Cu2 113.91(15) . 1_645
I1 Cu1 Cu2 114.97(4) . 1_645
Cu3 Cu1 Cu2 61.02(3) 1_645 1_645
I3 Cu1 Cu2 55.84(3) 1_645 1_645
N5 Cu2 I2 107.90(15) . .
N5 Cu2 I3 110.26(15) . .
I2 Cu2 I3 115.85(4) . .
N5 Cu2 I2 106.82(15) . 2_566
I2 Cu2 I2 110.51(4) . 2_566
I3 Cu2 I2 105.15(3) . 2_566
N5 Cu2 Cu3 116.96(15) . .
I2 Cu2 Cu3 57.44(3) . .
I3 Cu2 Cu3 59.73(3) . .
I2 Cu2 Cu3 136.21(4) 2_566 .
N5 Cu2 Cu1 71.25(15) . 1_465
I2 Cu2 Cu1 94.35(3) . 1_465
I3 Cu2 Cu1 54.54(3) . 1_465
I2 Cu2 Cu1 153.89(4) 2_566 1_465
Cu3 Cu2 Cu1 52.49(3) . 1_465
N3 Cu3 Cu1 140.88(16) . 1_465
N3 Cu3 I2 115.03(15) . .
Cu1 Cu3 I2 104.06(3) 1_465 .
N3 Cu3 I1 106.43(15) . 1_465
Cu1 Cu3 I1 57.36(3) 1_465 1_465
I2 Cu3 I1 108.27(3) . 1_465
N3 Cu3 I3 105.52(15) . .
Cu1 Cu3 I3 58.29(3) 1_465 .
I2 Cu3 I3 111.68(3) . .
I1 Cu3 I3 109.71(3) 1_465 .
N3 Cu3 Cu2 138.00(15) . .
Cu1 Cu3 Cu2 66.49(4) 1_465 .
I2 Cu3 Cu2 56.62(3) . .
I1 Cu3 Cu2 115.26(3) 1_465 .
I3 Cu3 Cu2 56.27(3) . .
Cu1 I1 Cu3 60.08(3) . 1_645
Cu2 I2 Cu3 65.94(3) . .
Cu2 I2 Cu2 69.49(4) . 2_566
Cu3 I2 Cu2 115.79(3) . 2_566
Cu1 I3 Cu2 69.62(3) 1_465 .
Cu1 I3 Cu3 57.87(3) 1_465 .
Cu2 I3 Cu3 63.99(3) . .
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 110.2(5) . .
N1 C2 C1 125.9(6) . .
N2 C2 C1 123.9(6) . .
C4 C3 N1 109.3(6) . .
C4 C3 H3 125.4 . .
N1 C3 H3 125.4 . .
C3 C4 N2 105.8(6) . .
C3 C4 H4 127.1 . .
N2 C4 H4 127.1 . .
N2 C5 C6 110.3(5) . .
N2 C5 H5A 109.6 . .
C6 C5 H5A 109.6 . .
N2 C5 H5B 109.6 . .
C6 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C5 C6 C7 112.6(6) . .
C5 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C8 C7 C6 114.6(6) . .
C8 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
N4 C8 C7 111.0(5) . .
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 110.7(5) . .
N3 C10 C9 125.6(6) . .
N4 C10 C9 123.8(6) . .
C12 C11 N4 105.4(5) . .
C12 C11 H11 127.3 . .
N4 C11 H11 127.3 . .
C11 C12 N3 111.0(6) . .
C11 C12 H12 124.5 . .
N3 C12 H12 124.5 . .
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 111.0(5) . .
N5 C14 C13 126.9(6) . .
N6 C14 C13 122.1(6) . .
C16 C15 N5 110.2(6) . .
C16 C15 H15 124.9 . .
N5 C15 H15 124.9 . .
C15 C16 N6 106.2(5) . .
C15 C16 H16 126.9 . .
N6 C16 H16 126.9 . .
N6 C17 C18 111.5(5) . .
N6 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
N6 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
C17 C18 C18 110.8(7) . 2_476
C17 C18 H18A 109.5 . .
C18 C18 H18A 109.5 2_476 .
C17 C18 H18B 109.5 . .
C18 C18 H18B 109.5 2_476 .
H18A C18 H18B 108.1 . .
C2 N1 C3 106.5(6) . .
C2 N1 Cu1 130.2(5) . .
C3 N1 Cu1 122.7(4) . .
C2 N2 C4 108.2(5) . .
C2 N2 C5 127.1(6) . .
C4 N2 C5 124.7(6) . .
C10 N3 C12 105.3(5) . .
C10 N3 Cu3 128.5(4) . .
C12 N3 Cu3 126.1(4) . .
C10 N4 C11 107.7(5) . .
C10 N4 C8 128.3(5) . .
C11 N4 C8 124.0(5) . .
C14 N5 C15 106.6(5) . .
C14 N5 Cu2 129.3(4) . .
C15 N5 Cu2 124.1(4) . .
C14 N6 C16 106.0(5) . .
C14 N6 C17 126.6(5) . .
C16 N6 C17 127.3(5) . .
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 1.991(5) . ?
Cu1 I1 2.5551(11) . ?
Cu1 Cu3 2.6301(12) 1_645 y
Cu1 I3 2.6421(10) 1_645 ?
Cu1 Cu2 3.0406(13) 1_645 y
Cu2 N5 2.017(5) . ?
Cu2 I2 2.6527(11) . ?
Cu2 I3 2.6842(11) . ?
Cu2 I2 2.7444(11) 2_566 ?
Cu2 Cu3 2.9006(13) . y
Cu2 Cu1 3.0406(13) 1_465 ?
Cu3 N3 2.011(5) . ?
Cu3 Cu1 2.6301(13) 1_465 ?
Cu3 I2 2.6772(11) . ?
Cu3 I1 2.6930(11) 1_465 ?
Cu3 I3 2.7874(10) . ?
I1 Cu3 2.6930(11) 1_645 ?
I2 Cu2 2.7444(11) 2_566 ?
I3 Cu1 2.6421(10) 1_465 ?
C1 C2 1.489(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 N1 1.329(8) . ?
C2 N2 1.348(9) . ?
C3 C4 1.369(10) . ?
C3 N1 1.371(8) . ?
C3 H3 0.9400 . ?
C4 N2 1.369(8) . ?
C4 H4 0.9400 . ?
C5 N2 1.475(8) . ?
C5 C6 1.514(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.530(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.516(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 N4 1.477(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.472(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 N3 1.333(8) . ?
C10 N4 1.348(8) . ?
C11 C12 1.346(9) . ?
C11 N4 1.384(8) . ?
C11 H11 0.9400 . ?
C12 N3 1.373(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.488(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 N5 1.298(8) . ?
C14 N6 1.374(7) . ?
C15 C16 1.337(9) . ?
C15 N5 1.376(8) . ?
C15 H15 0.9400 . ?
C16 N6 1.391(8) . ?
C16 H16 0.9400 . ?
C17 N6 1.465(8) . ?
C17 C18 1.495(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C18 1.538(12) 2_476 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
