#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210959.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_7210959
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_moiety         'C18 H27 Cu3 I3 N6'
_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                106.838(2)
_cell_angle_beta                 90.109(2)
_cell_angle_gamma                101.790(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2669(12)
_cell_length_b                   10.7531(14)
_cell_length_c                   11.8781(15)
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.981
_cell_measurement_theta_min      4.548
_cell_volume                     1226.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    6.374
_exptl_absorpt_correction_T_max  0.5682
_exptl_absorpt_correction_T_min  0.4482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.435
_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         0.864
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0252
_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)+(0.0438P)²+0.1968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                3886
_reflns_number_total             4276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41021h.txt
_cod_data_source_block           3-100K
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7210959
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 0.70566(6) -0.59825(6) 0.20512(6) 0.01649(16) Uani 1 1 d .
Cu2 Cu -0.08205(6) 0.51179(6) 0.39695(6) 0.01830(16) Uani 1 1 d .
Cu3 Cu -0.16520(6) 0.24332(6) 0.26328(6) 0.01675(16) Uani 1 1 d .
I1 I 0.57536(3) -0.83335(3) 0.18675(3) 0.01803(11) Uani 1 1 d .
I2 I -0.15161(3) 0.32088(3) 0.49799(3) 0.01481(10) Uani 1 1 d .
I3 I -0.03830(3) 0.43905(3) 0.16775(3) 0.01395(10) Uani 1 1 d .
C1 C 0.3829(5) -0.5356(6) 0.2242(5) 0.0197(12) Uani 1 1 d .
H1A H 0.3171 -0.5934 0.1610 0.030 Uiso 1 1 calc R
H1B H 0.3391 -0.4754 0.2824 0.030 Uiso 1 1 calc R
H1C H 0.4217 -0.5903 0.2624 0.030 Uiso 1 1 calc R
C2 C 0.4899(5) -0.4565(5) 0.1736(5) 0.0149(11) Uani 1 1 d .
C3 C 0.6780(5) -0.3754(5) 0.1119(5) 0.0158(11) Uani 1 1 d .
H3 H 0.7695 -0.3603 0.0959 0.019 Uiso 1 1 calc R
C4 C 0.5891(5) -0.3117(5) 0.0833(5) 0.0181(12) Uani 1 1 d .
H4 H 0.6055 -0.2443 0.0449 0.022 Uiso 1 1 calc R
C5 C 0.3420(5) -0.3240(5) 0.1116(5) 0.0168(11) Uani 1 1 d .
H5A H 0.2668 -0.3996 0.1079 0.020 Uiso 1 1 calc R
H5B H 0.3364 -0.2993 0.0380 0.020 Uiso 1 1 calc R
C6 C 0.3304(5) -0.2052(5) 0.2175(5) 0.0176(11) Uani 1 1 d .
H6A H 0.3421 -0.2286 0.2910 0.021 Uiso 1 1 calc R
H6B H 0.4033 -0.1287 0.2183 0.021 Uiso 1 1 calc R
C7 C 0.1980(5) -0.1639(5) 0.2156(5) 0.0188(12) Uani 1 1 d .
H7A H 0.1878 -0.1039 0.2944 0.023 Uiso 1 1 calc R
H7B H 0.1252 -0.2440 0.2004 0.023 Uiso 1 1 calc R
C8 C 0.1832(5) -0.0939(5) 0.1237(5) 0.0171(11) Uani 1 1 d .
H8A H 0.2605 -0.0188 0.1334 0.020 Uiso 1 1 calc R
H8B H 0.1830 -0.1568 0.0441 0.020 Uiso 1 1 calc R
C9 C 0.1487(5) 0.1773(5) 0.2814(5) 0.0233(13) Uani 1 1 d .
H9A H 0.2134 0.2146 0.2330 0.035 Uiso 1 1 calc R
H9B H 0.1935 0.1373 0.3304 0.035 Uiso 1 1 calc R
H9C H 0.1100 0.2482 0.3322 0.035 Uiso 1 1 calc R
C10 C 0.0418(5) 0.0746(5) 0.2042(4) 0.0134(11) Uani 1 1 d .
C11 C -0.0607(5) -0.1123(5) 0.0719(5) 0.0153(11) Uani 1 1 d .
H11 H -0.0787 -0.1981 0.0159 0.018 Uiso 1 1 calc R
C12 C -0.1481(5) -0.0305(5) 0.1089(4) 0.0167(11) Uani 1 1 d .
H12 H -0.2394 -0.0506 0.0820 0.020 Uiso 1 1 calc R
C13 C -0.1111(5) 0.8161(5) 0.3590(5) 0.0184(11) Uani 1 1 d .
H13A H -0.1492 0.8451 0.2978 0.028 Uiso 1 1 calc R
H13B H -0.0483 0.7602 0.3245 0.028 Uiso 1 1 calc R
H13C H -0.0640 0.8941 0.4215 0.028 Uiso 1 1 calc R
C14 C -0.2194(5) 0.7386(5) 0.4092(4) 0.0158(11) Uani 1 1 d .
C15 C -0.3386(5) 0.5904(5) 0.4789(5) 0.0164(11) Uani 1 1 d .
H15 H -0.3661 0.5122 0.5022 0.020 Uiso 1 1 calc R
C16 C -0.4091(5) 0.6850(5) 0.4899(5) 0.0173(11) Uani 1 1 d .
H16 H -0.4941 0.6862 0.5212 0.021 Uiso 1 1 calc R
C17 C -0.3668(5) 0.9037(5) 0.4337(5) 0.0193(12) Uani 1 1 d .
H17A H -0.3904 0.8916 0.3498 0.023 Uiso 1 1 calc R
H17B H -0.2887 0.9788 0.4600 0.023 Uiso 1 1 calc R
C18 C -0.4832(5) 0.9363(5) 0.5064(5) 0.0183(12) Uani 1 1 d .
H18A H -0.5618 0.8619 0.4796 0.022 Uiso 1 1 calc R
H18B H -0.4601 0.9479 0.5904 0.022 Uiso 1 1 calc R
N1 N 0.6169(4) -0.4665(4) 0.1685(4) 0.0144(9) Uani 1 1 d .
N2 N 0.4686(4) -0.3649(4) 0.1212(4) 0.0144(9) Uani 1 1 d .
N3 N -0.0829(4) 0.0866(4) 0.1918(4) 0.0144(9) Uani 1 1 d .
N4 N 0.0598(4) -0.0435(4) 0.1333(4) 0.0136(9) Uani 1 1 d .
N5 N -0.2202(4) 0.6234(4) 0.4288(4) 0.0148(9) Uani 1 1 d .
N6 N -0.3318(4) 0.7817(4) 0.4457(4) 0.0142(9) 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 120.74(12) . .
N1 Cu1 Cu3 175.79(12) . 1_645
I1 Cu1 Cu3 63.08(2) . 1_645
N1 Cu1 I3 113.59(12) . 1_645
I1 Cu1 I3 119.02(3) . 1_645
Cu3 Cu1 I3 63.99(2) 1_645 1_645
N1 Cu1 Cu2 115.29(12) . 1_645
I1 Cu1 Cu2 115.16(3) . 1_645
Cu3 Cu1 Cu2 60.56(2) 1_645 1_645
I3 Cu1 Cu2 56.816(19) 1_645 1_645
N5 Cu2 I2 107.60(12) . .
N5 Cu2 I3 110.95(12) . .
I2 Cu2 I3 117.47(3) . .
N5 Cu2 I2 105.51(12) . 2_566
I2 Cu2 I2 110.46(3) . 2_566
I3 Cu2 I2 104.23(2) . 2_566
N5 Cu2 Cu3 117.61(12) . .
I2 Cu2 Cu3 58.30(2) . .
I3 Cu2 Cu3 60.64(2) . .
I2 Cu2 Cu3 136.88(3) 2_566 .
N5 Cu2 Cu1 71.10(12) . 1_465
I2 Cu2 Cu1 95.72(2) . 1_465
I3 Cu2 Cu1 55.63(2) . 1_465
I2 Cu2 Cu1 153.02(3) 2_566 1_465
Cu3 Cu2 Cu1 53.47(2) . 1_465
N3 Cu3 Cu1 141.42(13) . 1_465
N3 Cu3 I2 114.17(13) . .
Cu1 Cu3 I2 104.36(3) 1_465 .
N3 Cu3 I1 106.25(12) . 1_465
Cu1 Cu3 I1 57.71(2) 1_465 1_465
I2 Cu3 I1 107.99(2) . 1_465
N3 Cu3 I3 104.87(12) . .
Cu1 Cu3 I3 58.70(2) 1_465 .
I2 Cu3 I3 113.48(2) . .
I1 Cu3 I3 109.79(2) 1_465 .
N3 Cu3 Cu2 138.22(12) . .
Cu1 Cu3 Cu2 65.98(3) 1_465 .
I2 Cu3 Cu2 57.68(2) . .
I1 Cu3 Cu2 115.25(3) 1_465 .
I3 Cu3 Cu2 57.16(2) . .
Cu1 I1 Cu3 59.21(2) . 1_645
Cu2 I2 Cu3 64.02(2) . .
Cu2 I2 Cu2 69.54(3) . 2_566
Cu3 I2 Cu2 115.09(2) . 2_566
Cu1 I3 Cu2 67.55(2) 1_465 .
Cu1 I3 Cu3 57.32(2) 1_465 .
Cu2 I3 Cu3 62.20(2) . .
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 110.1(4) . .
N1 C2 C1 126.5(5) . .
N2 C2 C1 123.4(5) . .
C4 C3 N1 110.4(5) . .
C4 C3 H3 124.8 . .
N1 C3 H3 124.8 . .
C3 C4 N2 105.7(5) . .
C3 C4 H4 127.1 . .
N2 C4 H4 127.1 . .
N2 C5 C6 111.0(4) . .
N2 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
N2 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C7 C6 C5 113.2(4) . .
C7 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
C7 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
C6 C7 C8 113.9(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 111.9(4) . .
N4 C8 H8A 109.2 . .
C7 C8 H8A 109.2 . .
N4 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
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 110.8(4) . .
N3 C10 C9 125.0(5) . .
N4 C10 C9 124.2(5) . .
C12 C11 N4 105.4(4) . .
C12 C11 H11 127.3 . .
N4 C11 H11 127.3 . .
C11 C12 N3 109.6(5) . .
C11 C12 H12 125.2 . .
N3 C12 H12 125.2 . .
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 110.5(4) . .
N5 C14 C13 126.5(5) . .
N6 C14 C13 122.9(5) . .
C16 C15 N5 110.1(5) . .
C16 C15 H15 125.0 . .
N5 C15 H15 125.0 . .
C15 C16 N6 106.0(4) . .
C15 C16 H16 127.0 . .
N6 C16 H16 127.0 . .
N6 C17 C18 110.9(4) . .
N6 C17 H17A 109.5 . .
C18 C17 H17A 109.5 . .
N6 C17 H17B 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 108.0 . .
C18 C18 C17 110.0(5) 2_476 .
C18 C18 H18A 109.7 2_476 .
C17 C18 H18A 109.7 . .
C18 C18 H18B 109.7 2_476 .
C17 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C2 N1 C3 105.9(4) . .
C2 N1 Cu1 130.2(4) . .
C3 N1 Cu1 123.2(3) . .
C2 N2 C4 108.0(4) . .
C2 N2 C5 126.2(4) . .
C4 N2 C5 125.8(4) . .
C10 N3 C12 106.0(4) . .
C10 N3 Cu3 129.1(3) . .
C12 N3 Cu3 124.6(3) . .
C10 N4 C11 108.1(4) . .
C10 N4 C8 127.0(4) . .
C11 N4 C8 124.9(4) . .
C14 N5 C15 106.5(4) . .
C14 N5 Cu2 129.4(3) . .
C15 N5 Cu2 124.1(4) . .
C14 N6 C16 107.0(4) . .
C14 N6 C17 125.4(4) . .
C16 N6 C17 127.6(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 1.978(4) . ?
Cu1 I1 2.5546(7) . ?
Cu1 Cu3 2.5960(9) 1_645 y
Cu1 I3 2.6353(7) 1_645 ?
Cu1 Cu2 2.9509(10) 1_645 y
Cu2 N5 2.008(4) . ?
Cu2 I2 2.6450(8) . ?
Cu2 I3 2.6721(8) . ?
Cu2 I2 2.7339(8) 2_566 ?
Cu2 Cu3 2.8135(9) . y
Cu2 Cu1 2.9509(10) 1_465 ?
Cu3 N3 2.008(4) . ?
Cu3 Cu1 2.5960(9) 1_465 ?
Cu3 I2 2.6629(8) . ?
Cu3 I1 2.6945(8) 1_465 ?
Cu3 I3 2.7720(8) . ?
I1 Cu3 2.6945(8) 1_645 ?
I2 Cu2 2.7339(8) 2_566 ?
I3 Cu1 2.6353(7) 1_465 ?
C1 C2 1.486(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.330(6) . ?
C2 N2 1.360(7) . ?
C3 C4 1.344(8) . ?
C3 N1 1.391(7) . ?
C3 H3 0.9500 . ?
C4 N2 1.387(6) . ?
C4 H4 0.9500 . ?
C5 N2 1.468(6) . ?
C5 C6 1.536(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.516(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.518(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.469(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.476(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.325(6) . ?
C10 N4 1.353(6) . ?
C11 C12 1.368(7) . ?
C11 N4 1.385(6) . ?
C11 H11 0.9500 . ?
C12 N3 1.392(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.482(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N5 1.323(7) . ?
C14 N6 1.355(6) . ?
C15 C16 1.341(8) . ?
C15 N5 1.381(6) . ?
C15 H15 0.9500 . ?
C16 N6 1.402(6) . ?
C16 H16 0.9500 . ?
C17 N6 1.474(7) . ?
C17 C18 1.516(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C18 1.528(10) 2_476 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
