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#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109434.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_7109434
loop_
_publ_author_name
'Di Sun'
'Shuai Yuan'
'Hua Wang'
'Hai-Feng Lu'
'Sheng-Yu Feng'
'Dao-Feng Sun'
_publ_section_title
;
 Luminescence thermochromism of two entangled copper-iodide networks with
 a large temperature-dependent emission shift
;
_journal_name_full               Chem.Commun.
_journal_page_first              6152
_journal_paper_doi               10.1039/c3cc42741b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C11 H16 Cu2 I2 N4'
_chemical_formula_weight         585.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6850(10)
_cell_length_b                   9.6255(5)
_cell_length_c                   9.8942(6)
_cell_measurement_reflns_used    5559
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.36
_cell_volume                     1684.26(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    6.183
_exptl_absorpt_correction_T_max  0.3710
_exptl_absorpt_correction_T_min  0.3071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0186
_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)+(0.0260P)²+1.3406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                1978
_reflns_number_total             1989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42741b.txt
_cod_data_source_block           1-160k
_cod_original_sg_symbol_H-M      'Pnn2 '
_cod_database_code               7109434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-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 0.53275(4) 0.15096(7) 0.74001(7) 0.02304(16) Uani 1 1 d .
Cu2 Cu 0.57178(4) -0.04307(7) 0.92643(8) 0.02341(16) Uani 1 1 d .
I1 I 0.612863(17) -0.08494(3) 0.67081(4) 0.01914(9) Uani 1 1 d .
I2 I 0.54693(2) 0.22149(4) 0.99260(4) 0.02410(10) Uani 1 1 d .
C1 C 0.6086(3) 0.4968(6) 0.7093(6) 0.0261(14) Uani 1 1 d .
H1A H 0.6620 0.5242 0.7065 0.039 Uiso 1 1 calc R
H1B H 0.5992 0.4410 0.7904 0.039 Uiso 1 1 calc R
H1C H 0.5768 0.5801 0.7114 0.039 Uiso 1 1 calc R
C2 C 0.5903(3) 0.4138(5) 0.5877(6) 0.0201(12) Uani 1 1 d .
C3 C 0.5560(4) 0.2434(6) 0.4580(6) 0.0260(14) Uani 1 1 d .
H3 H 0.5379 0.1556 0.4282 0.031 Uiso 1 1 calc R
C4 C 0.5786(3) 0.3477(6) 0.3751(6) 0.0269(13) Uani 1 1 d .
H4 H 0.5799 0.3466 0.2791 0.032 Uiso 1 1 calc R
C5 C 0.6280(3) 0.5908(5) 0.4127(7) 0.0244(12) Uani 1 1 d .
H5A H 0.6162 0.6624 0.4813 0.029 Uiso 1 1 calc R
H5B H 0.6019 0.6168 0.3279 0.029 Uiso 1 1 calc R
C6 C 0.7118(4) 0.5885(7) 0.3884(8) 0.0390(18) Uani 1 1 d .
H6A H 0.7236 0.5157 0.3210 0.047 Uiso 1 1 calc R
H6B H 0.7378 0.5636 0.4737 0.047 Uiso 1 1 calc R
C7 C 0.7424(4) 0.7270(6) 0.3382(7) 0.0338(16) Uani 1 1 d .
H7A H 0.7294 0.7999 0.4048 0.041 Uiso 1 1 calc R
H7B H 0.7982 0.7213 0.3336 0.041 Uiso 1 1 calc R
C8 C 0.7400(4) 0.7032(7) 0.0873(8) 0.0402(17) Uani 1 1 d .
H8 H 0.7780 0.6337 0.0804 0.048 Uiso 1 1 calc R
C9 C 0.7006(4) 0.7589(7) -0.0132(9) 0.0406(16) Uani 1 1 d .
H9 H 0.7053 0.7334 -0.1055 0.049 Uiso 1 1 calc R
C10 C 0.6618(3) 0.8577(6) 0.1683(8) 0.0302(13) Uani 1 1 d .
C11 C 0.6220(5) 0.9499(8) 0.2611(8) 0.049(2) Uani 1 1 d .
H11A H 0.5872 0.8954 0.3171 0.074 Uiso 1 1 calc R
H11B H 0.5933 1.0189 0.2094 0.074 Uiso 1 1 calc R
H11C H 0.6587 0.9973 0.3193 0.074 Uiso 1 1 calc R
N1 N 0.5630(3) 0.2820(4) 0.5901(5) 0.0204(10) Uani 1 1 d .
N2 N 0.5992(3) 0.4560(5) 0.4592(5) 0.0203(10) Uani 1 1 d .
N3 N 0.6515(3) 0.8599(5) 0.0355(6) 0.0313(12) Uani 1 1 d .
N4 N 0.7140(3) 0.7684(5) 0.2069(6) 0.0320(13) 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'
N N 0.0061 0.0033 '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'
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 I2 121.14(14) . .
N1 Cu1 Cu2 149.52(14) . .
I2 Cu1 Cu2 60.15(2) . .
N1 Cu1 I1 102.13(14) . 2_655
I2 Cu1 I1 113.03(3) . 2_655
Cu2 Cu1 I1 104.44(3) . 2_655
N1 Cu1 I1 101.28(14) . .
I2 Cu1 I1 113.77(3) . .
Cu2 Cu1 I1 58.16(2) . .
I1 Cu1 I1 103.27(2) 2_655 .
N1 Cu1 Cu2 152.51(14) . 2_655
I2 Cu1 Cu2 61.93(2) . 2_655
Cu2 Cu1 Cu2 57.79(3) . 2_655
I1 Cu1 Cu2 57.31(2) 2_655 2_655
I1 Cu1 Cu2 101.32(3) . 2_655
N3 Cu2 I1 104.42(16) 1_546 .
N3 Cu2 I2 115.37(16) 1_546 .
I1 Cu2 I2 115.02(3) . .
N3 Cu2 Cu2 144.33(15) 1_546 2_655
I1 Cu2 Cu2 107.844(16) . 2_655
I2 Cu2 Cu2 63.04(3) . 2_655
N3 Cu2 Cu1 149.86(15) 1_546 .
I1 Cu2 Cu1 61.83(2) . .
I2 Cu2 Cu1 57.84(2) . .
Cu2 Cu2 Cu1 62.91(3) 2_655 .
N3 Cu2 I2 96.64(15) 1_546 2_655
I1 Cu2 I2 109.58(3) . 2_655
I2 Cu2 I2 113.97(3) . 2_655
Cu2 Cu2 I2 58.39(3) 2_655 2_655
Cu1 Cu2 I2 113.05(3) . 2_655
N3 Cu2 Cu1 130.03(16) 1_546 2_655
I1 Cu2 Cu1 60.00(2) . 2_655
I2 Cu2 Cu1 113.94(3) . 2_655
Cu2 Cu2 Cu1 59.30(3) 2_655 2_655
Cu1 Cu2 Cu1 68.96(3) . 2_655
I2 Cu2 Cu1 55.36(2) 2_655 2_655
Cu2 I1 Cu1 62.68(2) . 2_655
Cu2 I1 Cu1 60.01(2) . .
Cu1 I1 Cu1 69.31(2) 2_655 .
Cu1 I2 Cu2 62.01(2) . .
Cu1 I2 Cu2 62.71(2) . 2_655
Cu2 I2 Cu2 58.57(3) . 2_655
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 . .
N2 C2 N1 109.9(5) . .
N2 C2 C1 125.5(5) . .
N1 C2 C1 124.6(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 112.3(5) . .
N2 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
N2 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
C5 C6 C7 113.0(5) . .
C5 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N4 C7 C6 114.2(5) . .
N4 C7 H7A 108.7 . .
C6 C7 H7A 108.7 . .
N4 C7 H7B 108.7 . .
C6 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C9 C8 N4 106.0(6) . .
C9 C8 H8 127.0 . .
N4 C8 H8 127.0 . .
C8 C9 N3 110.6(7) . .
C8 C9 H9 124.7 . .
N3 C9 H9 124.7 . .
N4 C10 N3 113.2(6) . .
N4 C10 C11 123.6(7) . .
N3 C10 C11 123.2(6) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C2 N1 C3 105.6(5) . .
C2 N1 Cu1 133.7(4) . .
C3 N1 Cu1 120.7(4) . .
C2 N2 C4 108.1(5) . .
C2 N2 C5 127.2(5) . .
C4 N2 C5 124.7(5) . .
C10 N3 C9 104.3(6) . .
C10 N3 Cu2 129.6(5) . 1_564
C9 N3 Cu2 125.3(5) . 1_564
C10 N4 C8 106.0(6) . .
C10 N4 C7 133.0(7) . .
C8 N4 C7 120.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.019(5) .
Cu1 I2 2.6018(8) .
Cu1 Cu2 2.7142(10) .
Cu1 I1 2.7393(7) 2_655
Cu1 I1 2.7626(7) .
Cu1 Cu2 2.8103(10) 2_655
Cu2 N3 2.006(5) 1_546
Cu2 I1 2.6621(9) .
Cu2 I2 2.6658(8) .
Cu2 Cu2 2.6709(13) 2_655
Cu2 I2 2.7902(8) 2_655
Cu2 Cu1 2.8103(10) 2_655
I1 Cu1 2.7393(7) 2_655
I2 Cu2 2.7902(8) 2_655
C1 C2 1.480(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N2 1.344(8) .
C2 N1 1.358(7) .
C3 C4 1.357(9) .
C3 N1 1.364(8) .
C3 H3 0.9500 .
C4 N2 1.383(8) .
C4 H4 0.9500 .
C5 N2 1.467(7) .
C5 C6 1.502(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.522(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N4 1.449(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.327(11) .
C8 N4 1.417(9) .
C8 H8 0.9500 .
C9 N3 1.390(8) .
C9 H9 0.9500 .
C10 N4 1.317(8) .
C10 N3 1.327(10) .
C10 C11 1.458(10) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
N3 Cu2 2.006(5) 1_564
