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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/7/10/94/7109436.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_7109436
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
_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                   17.9821(13)
_cell_length_b                   9.7493(7)
_cell_length_c                   10.0256(7)
_cell_measurement_reflns_used    4527
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.33
_cell_volume                     1757.6(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 0.990
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5617
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    5.925
_exptl_absorpt_correction_T_max  0.3837
_exptl_absorpt_correction_T_min  0.3189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.211
_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         0.552
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.159
_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   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0215
_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)+(0.0386P)²+0.0854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2059
_reflns_number_total             2094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42741b.txt
_cod_data_source_block           1-298K
_cod_original_sg_symbol_H-M      'Pnn2 '
_cod_database_code               7109436
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 0.46670(5) 0.84784(8) 0.26075(9) 0.0482(2) Uani 1 1 d .
Cu2 Cu 0.42740(5) 1.04403(9) 0.07203(9) 0.0480(2) Uani 1 1 d .
I1 I 0.387659(19) 1.08528(3) 0.32790(5) 0.03664(11) Uani 1 1 d .
I2 I 0.45205(2) 0.78001(4) 0.00884(5) 0.04510(12) Uani 1 1 d .
C1 C 0.3917(4) 0.5048(7) 0.2921(7) 0.0512(19) Uani 1 1 d .
H1A H 0.3404 0.4778 0.2953 0.077 Uiso 1 1 calc R
H1B H 0.4226 0.4246 0.2900 0.077 Uiso 1 1 calc R
H1C H 0.4003 0.5586 0.2134 0.077 Uiso 1 1 calc R
C2 C 0.4098(4) 0.5876(5) 0.4119(7) 0.0365(13) Uani 1 1 d .
C3 C 0.4439(4) 0.7561(7) 0.5421(7) 0.0481(18) Uani 1 1 d .
H3 H 0.4617 0.8407 0.5708 0.058 Uiso 1 1 calc R
C4 C 0.4218(4) 0.6536(7) 0.6237(8) 0.0514(17) Uani 1 1 d .
H4 H 0.4209 0.6550 0.7164 0.062 Uiso 1 1 calc R
C5 C 0.3719(4) 0.4109(6) 0.5878(8) 0.0464(16) Uani 1 1 d .
H5A H 0.3975 0.3858 0.6694 0.056 Uiso 1 1 calc R
H5B H 0.3827 0.3412 0.5215 0.056 Uiso 1 1 calc R
C6 C 0.2889(4) 0.4138(8) 0.6136(10) 0.065(2) Uani 1 1 d .
H6A H 0.2634 0.4383 0.5317 0.078 Uiso 1 1 calc R
H6B H 0.2781 0.4842 0.6792 0.078 Uiso 1 1 calc R
C7 C 0.2589(4) 0.2767(7) 0.6635(8) 0.056(2) Uani 1 1 d .
H7A H 0.2051 0.2826 0.6689 0.067 Uiso 1 1 calc R
H7B H 0.2709 0.2064 0.5986 0.067 Uiso 1 1 calc R
C8 C 0.2627(5) 0.3019(9) 0.9141(10) 0.071(2) Uani 1 1 d .
H8 H 0.2270 0.3706 0.9217 0.085 Uiso 1 1 calc R
C9 C 0.3018(4) 0.2450(9) 1.0122(11) 0.068(2) Uani 1 1 d .
H9 H 0.2983 0.2698 1.1016 0.082 Uiso 1 1 calc R
C10 C 0.3380(3) 0.1435(6) 0.8321(9) 0.0498(15) Uani 1 1 d .
C11 C 0.3744(7) 0.0480(12) 0.7398(10) 0.091(3) Uani 1 1 d .
H11B H 0.4170 0.0917 0.7006 0.137 Uiso 1 1 calc R
H11C H 0.3401 0.0223 0.6709 0.137 Uiso 1 1 calc R
H11A H 0.3900 -0.0323 0.7876 0.137 Uiso 1 1 calc R
N1 N 0.4363(3) 0.7179(5) 0.4105(6) 0.0387(12) Uani 1 1 d .
N2 N 0.4005(3) 0.5445(5) 0.5405(5) 0.0409(12) Uani 1 1 d .
N3 N 0.3489(3) 0.1427(6) 0.9629(6) 0.0528(15) Uani 1 1 d .
N4 N 0.2874(3) 0.2345(6) 0.7926(7) 0.0550(17) 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 121.68(16) . .
N1 Cu1 I1 102.71(16) . 2_675
I2 Cu1 I1 112.74(3) . 2_675
N1 Cu1 Cu2 149.29(15) . .
I2 Cu1 Cu2 59.54(3) . .
I1 Cu1 Cu2 104.04(3) 2_675 .
N1 Cu1 I1 101.57(15) . .
I2 Cu1 I1 112.89(3) . .
I1 Cu1 I1 103.07(3) 2_675 .
Cu2 Cu1 I1 57.71(3) . .
N1 Cu1 Cu2 152.53(15) . 2_675
I2 Cu1 Cu2 61.77(3) . 2_675
I1 Cu1 Cu2 56.73(3) 2_675 2_675
Cu2 Cu1 Cu2 58.01(4) . 2_675
I1 Cu1 Cu2 101.00(3) . 2_675
N3 Cu2 I2 116.24(19) 1_564 .
N3 Cu2 I1 104.95(18) 1_564 .
I2 Cu2 I1 114.29(3) . .
N3 Cu2 Cu2 144.02(17) 1_564 2_675
I2 Cu2 Cu2 62.88(3) . 2_675
I1 Cu2 Cu2 107.380(19) . 2_675
N3 Cu2 Cu1 150.43(17) 1_564 .
I2 Cu2 Cu1 57.31(3) . .
I1 Cu2 Cu1 61.46(3) . .
Cu2 Cu2 Cu1 62.86(3) 2_675 .
N3 Cu2 I2 97.15(17) 1_564 2_675
I2 Cu2 I2 113.61(3) . 2_675
I1 Cu2 I2 108.98(3) . 2_675
Cu2 Cu2 I2 57.51(3) 2_675 2_675
Cu1 Cu2 I2 111.94(3) . 2_675
N3 Cu2 Cu1 129.77(19) 1_564 2_675
I2 Cu2 Cu1 113.32(3) . 2_675
I1 Cu2 Cu1 59.72(3) . 2_675
Cu2 Cu2 Cu1 59.13(3) 2_675 2_675
Cu1 Cu2 Cu1 68.74(4) . 2_675
I2 Cu2 Cu1 54.60(3) 2_675 2_675
Cu2 I1 Cu1 63.55(3) . 2_675
Cu2 I1 Cu1 60.83(3) . .
Cu1 I1 Cu1 69.97(3) 2_675 .
Cu1 I2 Cu2 63.15(3) . .
Cu1 I2 Cu2 63.63(3) . 2_675
Cu2 I2 Cu2 59.61(3) . 2_675
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 109.8(6) . .
N1 C2 C1 125.3(6) . .
N2 C2 C1 124.8(5) . .
C4 C3 N1 110.5(6) . .
C4 C3 H3 124.8 . .
N1 C3 H3 124.8 . .
C3 C4 N2 106.3(6) . .
C3 C4 H4 126.8 . .
N2 C4 H4 126.8 . .
N2 C5 C6 112.4(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 112.8(6) . .
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 114.6(6) . .
N4 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
N4 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C9 C8 N4 105.6(7) . .
C9 C8 H8 127.2 . .
N4 C8 H8 127.2 . .
C8 C9 N3 110.9(9) . .
C8 C9 H9 124.6 . .
N3 C9 H9 124.6 . .
N3 C10 N4 113.5(7) . .
N3 C10 C11 123.7(7) . .
N4 C10 C11 122.7(8) . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C11 H11A 109.5 . .
H11B C11 H11A 109.5 . .
H11C C11 H11A 109.5 . .
C2 N1 C3 106.2(6) . .
C2 N1 Cu1 133.1(5) . .
C3 N1 Cu1 120.7(4) . .
C2 N2 C4 107.1(5) . .
C2 N2 C5 128.0(6) . .
C4 N2 C5 124.9(6) . .
C10 N3 C9 104.8(7) . .
C10 N3 Cu2 129.7(5) . 1_546
C9 N3 Cu2 124.7(6) . 1_546
C10 N4 C7 134.1(8) . .
C10 N4 C8 105.1(6) . .
C7 N4 C8 120.7(6) . .
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 2.039(5) . y
Cu1 I2 2.6240(10) . y
Cu1 I1 2.7815(9) 2_675 y
Cu1 Cu2 2.7817(12) . y
Cu1 I1 2.7986(9) . y
Cu1 Cu2 2.8840(12) 2_675 y
Cu2 N3 2.029(6) 1_564 y
Cu2 I2 2.6877(10) . y
Cu2 I1 2.6931(11) . y
Cu2 Cu2 2.7486(16) 2_675 y
Cu2 I2 2.8361(10) 2_675 y
Cu2 Cu1 2.8840(12) 2_675 ?
I1 Cu1 2.7815(9) 2_675 ?
I2 Cu2 2.8361(10) 2_675 ?
C1 C2 1.483(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.357(7) . ?
C2 N2 1.366(8) . ?
C3 C4 1.351(11) . ?
C3 N1 1.378(10) . ?
C3 H3 0.9300 . ?
C4 N2 1.405(9) . ?
C4 H4 0.9300 . ?
C5 N2 1.479(8) . ?
C5 C6 1.515(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.527(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.452(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.331(13) . ?
C8 N4 1.453(11) . ?
C8 H8 0.9300 . ?
C9 N3 1.398(10) . ?
C9 H9 0.9300 . ?
C10 N3 1.326(11) . ?
C10 N4 1.331(9) . ?
C10 C11 1.467(13) . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11A 0.9600 . ?
N3 Cu2 2.029(6) 1_546 ?
