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#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210953.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_7210953
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            'C12 H18 Cu2 I2 N4'
_chemical_formula_weight         599.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9100(7)
_cell_length_b                   16.4571(11)
_cell_length_c                   10.5782(7)
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.281
_cell_measurement_theta_min      4.671
_cell_volume                     1677.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7868
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    6.213
_exptl_absorpt_correction_T_max  0.5754
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0315
_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)+(0.0395P)²+5.6247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2623
_reflns_number_total             2944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41021h.txt
_cod_data_source_block           p1
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               7210953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.20201(8) 0.36832(5) 0.50300(7) 0.0447(2) Uani 1 1 d .
Cu2 Cu -0.07165(8) 0.44366(6) 0.34918(7) 0.0528(2) Uani 1 1 d .
I1 I 0.06280(4) 0.39076(2) 0.58785(3) 0.03664(13) Uani 1 1 d .
I2 I -0.33850(4) 0.39836(3) 0.27792(4) 0.05232(15) Uani 1 1 d .
C1 C 0.2466(6) 0.4738(4) 0.2780(6) 0.0533(16) Uani 1 1 d .
H1A H 0.2709 0.5252 0.2466 0.080 Uiso 1 1 calc R
H1B H 0.3260 0.4385 0.2942 0.080 Uiso 1 1 calc R
H1C H 0.2171 0.4819 0.3573 0.080 Uiso 1 1 calc R
C2 C 0.1336(6) 0.4369(3) 0.1804(5) 0.0344(11) Uani 1 1 d .
C3 C -0.0653(6) 0.3876(4) 0.0817(6) 0.0420(13) Uani 1 1 d .
H3 H -0.1564 0.3690 0.0660 0.050 Uiso 1 1 calc R
C4 C 0.0154(6) 0.3865(4) -0.0047(6) 0.0470(15) Uani 1 1 d .
H4 H -0.0094 0.3683 -0.0903 0.056 Uiso 1 1 calc R
C5 C 0.2600(7) 0.4290(4) 0.0006(6) 0.0477(15) Uani 1 1 d .
H5A H 0.3373 0.4512 0.0652 0.057 Uiso 1 1 calc R
H5B H 0.2350 0.4681 -0.0695 0.057 Uiso 1 1 calc R
C6 C 0.3056(6) 0.3520(4) -0.0519(6) 0.0446(14) Uani 1 1 d .
H6A H 0.2286 0.3301 -0.1172 0.054 Uiso 1 1 calc R
H6B H 0.3295 0.3126 0.0180 0.054 Uiso 1 1 calc R
C7 C 0.4288(6) 0.3633(4) -0.1117(6) 0.0445(14) Uani 1 1 d .
H7A H 0.4142 0.4107 -0.1679 0.053 Uiso 1 1 calc R
H7B H 0.5119 0.3723 -0.0436 0.053 Uiso 1 1 calc R
C8 C 0.4478(6) 0.2896(3) -0.1890(6) 0.0412(13) Uani 1 1 d .
H8A H 0.4520 0.2419 -0.1344 0.049 Uiso 1 1 calc R
H8B H 0.3675 0.2839 -0.2613 0.049 Uiso 1 1 calc R
C9 C 0.4751(6) 0.3754(5) -0.4356(6) 0.0541(17) Uani 1 1 d .
H9A H 0.4699 0.4292 -0.4019 0.081 Uiso 1 1 calc R
H9B H 0.3882 0.3481 -0.4423 0.081 Uiso 1 1 calc R
H9C H 0.4947 0.3788 -0.5201 0.081 Uiso 1 1 calc R
C10 C 0.5858(5) 0.3300(3) -0.3481(5) 0.0323(11) Uani 1 1 d .
C11 C 0.7842(6) 0.2754(3) -0.2591(5) 0.0386(12) Uani 1 1 d .
H11 H 0.8765 0.2594 -0.2443 0.046 Uiso 1 1 calc R
C12 C 0.6988(6) 0.2578(4) -0.1824(6) 0.0428(13) Uani 1 1 d .
H12 H 0.7200 0.2280 -0.1056 0.051 Uiso 1 1 calc R
N1 N 0.0084(5) 0.4204(3) 0.1965(4) 0.0338(10) Uani 1 1 d .
N2 N 0.1427(5) 0.4179(3) 0.0596(4) 0.0380(11) Uani 1 1 d .
N3 N 0.5731(4) 0.2927(3) -0.2396(4) 0.0348(10) Uani 1 1 d .
N4 N 0.7148(4) 0.3208(3) -0.3633(4) 0.0341(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
N4 Cu1 I2 122.81(13) 1_456 .
N4 Cu1 I1 111.73(13) 1_456 .
I2 Cu1 I1 125.44(3) . .
N4 Cu1 Cu2 172.43(14) 1_456 .
I2 Cu1 Cu2 63.19(3) . .
I1 Cu1 Cu2 62.63(3) . .
N1 Cu2 Cu1 139.52(14) . .
N1 Cu2 I2 105.82(14) . .
Cu1 Cu2 I2 56.23(2) . .
N1 Cu2 I1 119.39(13) . .
Cu1 Cu2 I1 58.28(3) . .
I2 Cu2 I1 114.20(3) . .
N1 Cu2 I1 112.48(14) . 3_566
Cu1 Cu2 I1 107.79(3) . 3_566
I2 Cu2 I1 108.13(3) . 3_566
I1 Cu2 I1 96.31(3) . 3_566
Cu1 I1 Cu2 59.09(2) . .
Cu1 I1 Cu2 101.16(3) . 3_566
Cu2 I1 Cu2 83.69(3) . 3_566
Cu1 I2 Cu2 60.58(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 110.6(5) . .
N1 C2 C1 125.5(5) . .
N2 C2 C1 123.9(5) . .
C4 C3 N1 109.1(5) . .
C4 C3 H3 125.4 . .
N1 C3 H3 125.4 . .
C3 C4 N2 106.2(5) . .
C3 C4 H4 126.9 . .
N2 C4 H4 126.9 . .
N2 C5 C6 113.3(5) . .
N2 C5 H5A 108.9 . .
C6 C5 H5A 108.9 . .
N2 C5 H5B 108.9 . .
C6 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C5 C6 C7 113.3(5) . .
C5 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
C5 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C8 C7 C6 110.2(5) . .
C8 C7 H7A 109.6 . .
C6 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
N3 C8 C7 113.4(5) . .
N3 C8 H8A 108.9 . .
C7 C8 H8A 108.9 . .
N3 C8 H8B 108.9 . .
C7 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
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 109.8(5) . .
N3 C10 C9 124.8(5) . .
N4 C10 C9 125.3(5) . .
C12 C11 N4 109.7(5) . .
C12 C11 H11 125.2 . .
N4 C11 H11 125.2 . .
C11 C12 N3 106.2(5) . .
C11 C12 H12 126.9 . .
N3 C12 H12 126.9 . .
C2 N1 C3 106.7(4) . .
C2 N1 Cu2 129.0(4) . .
C3 N1 Cu2 124.1(4) . .
C2 N2 C4 107.3(5) . .
C2 N2 C5 128.3(5) . .
C4 N2 C5 124.3(5) . .
C10 N3 C12 108.2(4) . .
C10 N3 C8 126.2(5) . .
C12 N3 C8 125.6(5) . .
C10 N4 C11 106.1(4) . .
C10 N4 Cu1 128.3(4) . 1_654
C11 N4 Cu1 125.4(3) . 1_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.959(4) 1_456
Cu1 I2 2.4961(9) .
Cu1 I1 2.5928(8) .
Cu1 Cu2 2.6154(10) .
Cu2 N1 1.996(4) .
Cu2 I2 2.6797(9) .
Cu2 I1 2.7070(9) .
Cu2 I1 2.8018(10) 3_566
I1 Cu2 2.8018(10) 3_566
C1 C2 1.466(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.319(7) .
C2 N2 1.340(6) .
C3 C4 1.349(8) .
C3 N1 1.373(7) .
C3 H3 0.9300 .
C4 N2 1.385(8) .
C4 H4 0.9300 .
C5 N2 1.454(7) .
C5 C6 1.494(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.514(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.499(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N3 1.464(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.464(8) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 N3 1.333(7) .
C10 N4 1.334(6) .
C11 C12 1.335(8) .
C11 N4 1.375(7) .
C11 H11 0.9300 .
C12 N3 1.376(7) .
C12 H12 0.9300 .
N4 Cu1 1.959(4) 1_654
