#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210955.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_7210955
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
_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                106.9346(12)
_cell_angle_beta                 90.3554(13)
_cell_angle_gamma                101.8012(11)
_cell_formula_units_Z            2
_cell_length_a                   10.3645(8)
_cell_length_b                   10.7637(9)
_cell_length_c                   12.0346(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1254.11(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    6.231
_exptl_absorpt_correction_T_max  0.5746
_exptl_absorpt_correction_T_min  0.4550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.380
_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         0.722
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0304
_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)+(0.0322P)²+0.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                3652
_reflns_number_total             4372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41021h.txt
_cod_data_source_block           p3
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7210955
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 0.69874(7) -0.60537(7) 0.19986(6) 0.04762(19) Uani 1 1 d .
Cu2 Cu -0.08300(7) 0.51731(7) 0.40022(7) 0.0542(2) Uani 1 1 d .
Cu3 Cu -0.17000(7) 0.23536(7) 0.26129(7) 0.0513(2) Uani 1 1 d .
I1 I 0.57356(4) -0.83989(4) 0.18529(4) 0.05179(13) Uani 1 1 d .
I2 I -0.15293(3) 0.32128(3) 0.49459(3) 0.03935(11) Uani 1 1 d .
I3 I -0.04570(3) 0.43790(3) 0.17169(3) 0.03909(11) Uani 1 1 d .
C1 C 0.3800(6) -0.5467(7) 0.2197(6) 0.0623(18) Uani 1 1 d .
H1A H 0.3165 -0.6025 0.1578 0.093 Uiso 1 1 calc R
H1B H 0.3368 -0.4903 0.2775 0.093 Uiso 1 1 calc R
H1C H 0.4193 -0.6011 0.2544 0.093 Uiso 1 1 calc R
C2 C 0.4837(5) -0.4639(5) 0.1727(5) 0.0402(13) Uani 1 1 d .
C3 C 0.6684(5) -0.3766(6) 0.1192(5) 0.0485(15) Uani 1 1 d .
H3 H 0.7575 -0.3585 0.1055 0.058 Uiso 1 1 calc R
C4 C 0.5790(5) -0.3120(6) 0.0939(6) 0.0532(16) Uani 1 1 d .
H4 H 0.5941 -0.2435 0.0599 0.064 Uiso 1 1 calc R
C5 C 0.3365(6) -0.3269(6) 0.1172(6) 0.0609(18) Uani 1 1 d .
H5A H 0.2634 -0.4006 0.1139 0.073 Uiso 1 1 calc R
H5B H 0.3317 -0.3047 0.0450 0.073 Uiso 1 1 calc R
C6 C 0.3238(6) -0.2102(6) 0.2161(6) 0.0612(17) Uani 1 1 d .
H6A H 0.3945 -0.1355 0.2167 0.073 Uiso 1 1 calc R
H6B H 0.3340 -0.2310 0.2885 0.073 Uiso 1 1 calc R
C7 C 0.1915(6) -0.1699(6) 0.2105(6) 0.0573(17) Uani 1 1 d .
H7A H 0.1215 -0.2494 0.1914 0.069 Uiso 1 1 calc R
H7B H 0.1779 -0.1144 0.2871 0.069 Uiso 1 1 calc R
C8 C 0.1796(5) -0.0957(6) 0.1230(5) 0.0465(14) Uani 1 1 d .
H8A H 0.2544 -0.0211 0.1360 0.056 Uiso 1 1 calc R
H8B H 0.1811 -0.1543 0.0449 0.056 Uiso 1 1 calc R
C9 C 0.1412(6) 0.1728(6) 0.2828(5) 0.0601(17) Uani 1 1 d .
H9A H 0.2053 0.2105 0.2378 0.090 Uiso 1 1 calc R
H9B H 0.1837 0.1335 0.3308 0.090 Uiso 1 1 calc R
H9C H 0.1023 0.2414 0.3313 0.090 Uiso 1 1 calc R
C10 C 0.0368(5) 0.0693(5) 0.2034(4) 0.0354(12) Uani 1 1 d .
C11 C -0.0622(5) -0.1141(5) 0.0716(5) 0.0433(13) Uani 1 1 d .
H11 H -0.0787 -0.1974 0.0161 0.052 Uiso 1 1 calc R
C12 C -0.1495(5) -0.0368(5) 0.1068(5) 0.0386(12) Uani 1 1 d .
H12 H -0.2378 -0.0582 0.0794 0.046 Uiso 1 1 calc R
C13 C -0.1118(5) 0.8214(6) 0.3642(5) 0.0465(14) Uani 1 1 d .
H13A H -0.1485 0.8497 0.3047 0.070 Uiso 1 1 calc R
H13B H -0.0506 0.7670 0.3313 0.070 Uiso 1 1 calc R
H13C H -0.0666 0.8979 0.4251 0.070 Uiso 1 1 calc R
C14 C -0.2202(5) 0.7429(5) 0.4129(4) 0.0326(11) Uani 1 1 d .
C15 C -0.3381(5) 0.5929(5) 0.4761(5) 0.0396(13) Uani 1 1 d .
H15 H -0.3651 0.5154 0.4970 0.047 Uiso 1 1 calc R
C16 C -0.4092(5) 0.6867(5) 0.4868(5) 0.0463(15) Uani 1 1 d .
H16 H -0.4924 0.6865 0.5153 0.056 Uiso 1 1 calc R
C17 C -0.3667(5) 0.9046(5) 0.4380(6) 0.0481(15) Uani 1 1 d .
H17A H -0.3865 0.8955 0.3567 0.058 Uiso 1 1 calc R
H17B H -0.2914 0.9781 0.4669 0.058 Uiso 1 1 calc R
C18 C -0.4822(5) 0.9350(5) 0.5047(5) 0.0429(13) Uani 1 1 d .
H18A H -0.4626 0.9439 0.5860 0.052 Uiso 1 1 calc R
H18B H -0.5577 0.8617 0.4756 0.052 Uiso 1 1 calc R
N1 N 0.6098(4) -0.4724(4) 0.1677(4) 0.0407(11) Uani 1 1 d .
N2 N 0.4618(4) -0.3679(4) 0.1285(4) 0.0465(12) Uani 1 1 d .
N3 N -0.0882(4) 0.0797(4) 0.1899(4) 0.0379(10) Uani 1 1 d .
N4 N 0.0566(4) -0.0470(4) 0.1333(4) 0.0377(10) Uani 1 1 d .
N5 N -0.2204(4) 0.6272(4) 0.4301(4) 0.0349(10) Uani 1 1 d .
N6 N -0.3327(4) 0.7830(4) 0.4468(4) 0.0371(10) 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 121.92(13) . .
N1 Cu1 I3 114.18(13) . 1_645
I1 Cu1 I3 119.32(3) . 1_645
N1 Cu1 Cu3 174.31(13) . 1_645
I1 Cu1 Cu3 62.22(2) . 1_645
I3 Cu1 Cu3 63.87(2) 1_645 1_645
N5 Cu2 I2 108.12(12) . .
N5 Cu2 I3 110.49(12) . .
I2 Cu2 I3 114.71(3) . .
N5 Cu2 I2 107.69(12) . 2_566
I2 Cu2 I2 110.02(3) . 2_566
I3 Cu2 I2 105.61(3) . 2_566
N5 Cu2 Cu3 117.09(12) . .
I2 Cu2 Cu3 56.79(2) . .
I3 Cu2 Cu3 59.18(2) . .
I2 Cu2 Cu3 135.22(3) 2_566 .
N3 Cu3 Cu1 140.38(13) . 1_465
N3 Cu3 I2 115.64(12) . .
Cu1 Cu3 I2 103.97(3) 1_465 .
N3 Cu3 I1 106.61(12) . 1_465
Cu1 Cu3 I1 57.02(2) 1_465 1_465
I2 Cu3 I1 108.63(3) . 1_465
N3 Cu3 I3 105.94(12) . .
Cu1 Cu3 I3 57.84(2) 1_465 .
I2 Cu3 I3 110.47(3) . .
I1 Cu3 I3 109.36(3) 1_465 .
N3 Cu3 Cu2 138.06(12) . .
Cu1 Cu3 Cu2 66.62(3) 1_465 .
I2 Cu3 Cu2 55.97(2) . .
I1 Cu3 Cu2 114.97(3) 1_465 .
I3 Cu3 Cu2 55.66(2) . .
Cu1 I1 Cu3 60.75(2) . 1_645
Cu2 I2 Cu3 67.23(3) . .
Cu2 I2 Cu2 69.98(3) . 2_566
Cu3 I2 Cu2 116.31(3) . 2_566
Cu1 I3 Cu2 70.89(2) 1_465 .
Cu1 I3 Cu3 58.29(2) 1_465 .
Cu2 I3 Cu3 65.16(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 110.7(5) . .
N1 C2 C1 125.7(5) . .
N2 C2 C1 123.7(5) . .
C4 C3 N1 110.6(5) . .
C4 C3 H3 124.7 . .
N1 C3 H3 124.7 . .
C3 C4 N2 105.8(5) . .
C3 C4 H4 127.1 . .
N2 C4 H4 127.1 . .
N2 C5 C6 111.9(5) . .
N2 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N2 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 C6 C7 113.2(5) . .
C5 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
C5 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
C8 C7 C6 114.6(5) . .
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 110.9(4) . .
N4 C8 H8A 109.5 . .
C7 C8 H8A 109.5 . .
N4 C8 H8B 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
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 110.9(4) . .
N3 C10 C9 124.9(5) . .
N4 C10 C9 124.1(5) . .
C12 C11 N4 107.1(5) . .
C12 C11 H11 126.5 . .
N4 C11 H11 126.5 . .
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 125.9(5) . .
N6 C14 C13 123.6(4) . .
C16 C15 N5 110.6(5) . .
C16 C15 H15 124.7 . .
N5 C15 H15 124.7 . .
C15 C16 N6 105.4(4) . .
C15 C16 H16 127.3 . .
N6 C16 H16 127.3 . .
N6 C17 C18 112.1(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 111.9(5) . 2_476
C17 C18 H18A 109.2 . .
C18 C18 H18A 109.2 2_476 .
C17 C18 H18B 109.2 . .
C18 C18 H18B 109.2 2_476 .
H18A C18 H18B 107.9 . .
C2 N1 C3 105.2(4) . .
C2 N1 Cu1 130.2(4) . .
C3 N1 Cu1 124.1(4) . .
C2 N2 C4 107.7(4) . .
C2 N2 C5 128.1(5) . .
C4 N2 C5 124.2(5) . .
C10 N3 C12 105.5(4) . .
C10 N3 Cu3 128.5(4) . .
C12 N3 Cu3 125.8(3) . .
C10 N4 C11 106.9(4) . .
C10 N4 C8 127.5(4) . .
C11 N4 C8 125.6(4) . .
C14 N5 C15 105.8(4) . .
C14 N5 Cu2 129.9(3) . .
C15 N5 Cu2 124.3(3) . .
C14 N6 C16 107.7(4) . .
C14 N6 C17 125.3(4) . .
C16 N6 C17 127.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.976(4) .
Cu1 I1 2.5467(8) .
Cu1 I3 2.6356(8) 1_645
Cu1 Cu3 2.6488(10) 1_645
Cu2 N5 2.001(4) .
Cu2 I2 2.6548(8) .
Cu2 I3 2.6876(9) .
Cu2 I2 2.7464(9) 2_566
Cu2 Cu3 2.9538(11) .
Cu3 N3 2.004(4) .
Cu3 Cu1 2.6488(10) 1_465
Cu3 I2 2.6802(9) .
Cu3 I1 2.6860(8) 1_465
Cu3 I3 2.7952(8) .
I1 Cu3 2.6860(8) 1_645
I2 Cu2 2.7464(9) 2_566
I3 Cu1 2.6356(8) 1_465
C1 C2 1.476(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.330(6) .
C2 N2 1.348(6) .
C3 C4 1.348(8) .
C3 N1 1.368(7) .
C3 H3 0.9300 .
C4 N2 1.366(7) .
C4 H4 0.9300 .
C5 N2 1.471(7) .
C5 C6 1.487(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.527(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.514(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N4 1.467(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.483(7) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 N3 1.336(6) .
C10 N4 1.347(6) .
C11 C12 1.341(7) .
C11 N4 1.379(7) .
C11 H11 0.9300 .
C12 N3 1.382(6) .
C12 H12 0.9300 .
C13 C14 1.493(7) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N5 1.320(6) .
C14 N6 1.350(6) .
C15 C16 1.345(7) .
C15 N5 1.368(6) .
C15 H15 0.9300 .
C16 N6 1.376(6) .
C16 H16 0.9300 .
C17 N6 1.455(6) .
C17 C18 1.485(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C18 1.552(9) 2_476
C18 H18A 0.9700 .
C18 H18B 0.9700 .
