#------------------------------------------------------------------------------
#$Date: 2018-10-24 04:54:33 +0300 (Wed, 24 Oct 2018) $
#$Revision: 211603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/16/7231685.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_7231685
loop_
_publ_author_name
'Wang, Rong-Yan'
'Zhang, Xiao'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New photoluminescent iodoargentates with bisimidazole derivatives as
 countercations
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              36150
_journal_paper_doi               10.1039/C8RA05760E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'Ag2 I4 2-,C13 H22 N4 2+'
_chemical_formula_sum            'C13 H22 Ag2 I4 N4'
_chemical_formula_weight         957.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-05 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                81.4680(10)
_cell_angle_beta                 87.2330(10)
_cell_angle_gamma                85.0890(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2734(2)
_cell_length_b                   9.8577(2)
_cell_length_c                   16.4819(4)
_cell_measurement_reflns_used    25513
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      2.813
_cell_volume                     1163.61(5)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25513
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         2.813
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.992
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.710
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+1.9315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4882
_reflns_number_total             5759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra05760e2.cif
_cod_data_source_block           3
_cod_database_code               7231685
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.69677(5) 0.29412(4) 0.26141(2) 0.05892(9) Uani 1 1 d . .
Ag2 Ag 0.19744(5) 0.28934(4) 0.25373(2) 0.05867(9) Uani 1 1 d . .
I1 I 0.93517(3) 0.45163(2) 0.14499(2) 0.04133(6) Uani 1 1 d . .
I2 I 0.95537(4) 0.15894(3) 0.37533(2) 0.05224(7) Uani 1 1 d . .
I3 I 0.40925(3) 0.48717(3) 0.31113(2) 0.04287(6) Uani 1 1 d . .
I4 I 0.48480(3) 0.12527(3) 0.18015(2) 0.04735(7) Uani 1 1 d . .
N1 N -0.0537(4) 0.2375(3) 0.99390(18) 0.0417(7) Uani 1 1 d . .
H1 H -0.108200 0.284586 1.029311 0.050 Uiso 1 1 calc R U
N2 N -0.0035(4) 0.1322(3) 0.88942(18) 0.0362(6) Uani 1 1 d . .
N3 N 0.2883(5) 0.3869(4) 0.5181(2) 0.0524(8) Uani 1 1 d . .
H3 H 0.336242 0.393675 0.469115 0.063 Uiso 1 1 calc R U
N4 N 0.2119(4) 0.3056(3) 0.64097(18) 0.0379(6) Uani 1 1 d . .
C1 C 0.1558(5) 0.1146(4) 0.9330(2) 0.0459(9) Uani 1 1 d . .
H1A H 0.265069 0.065315 0.919687 0.055 Uiso 1 1 calc R U
C2 C 0.1248(5) 0.1814(4) 0.9979(2) 0.0478(9) Uani 1 1 d . .
H2 H 0.208128 0.188292 1.037860 0.057 Uiso 1 1 calc R U
C3 C -0.1311(5) 0.2090(3) 0.9274(2) 0.0374(7) Uani 1 1 d . .
C4 C 0.3040(5) 0.2747(4) 0.5737(2) 0.0465(9) Uani 1 1 d . .
C5 C 0.1853(5) 0.4898(4) 0.5501(2) 0.0495(9) Uani 1 1 d . .
H5 H 0.155212 0.578209 0.523326 0.059 Uiso 1 1 calc R U
C6 C 0.1359(5) 0.4397(4) 0.6267(2) 0.0418(8) Uani 1 1 d . .
H6 H 0.063939 0.486233 0.663604 0.050 Uiso 1 1 calc R U
C7 C -0.0288(5) 0.0753(4) 0.8135(2) 0.0429(8) Uani 1 1 d . .
H7A H -0.151723 0.043623 0.815262 0.052 Uiso 1 1 calc R U
H7B H 0.059149 -0.003900 0.811156 0.052 Uiso 1 1 calc R U
C8 C -0.0041(5) 0.1770(4) 0.7358(2) 0.0414(8) Uani 1 1 d . .
H8A H -0.042387 0.137408 0.689485 0.050 Uiso 1 1 calc R U
H8B H -0.084010 0.259768 0.740146 0.050 Uiso 1 1 calc R U
C9 C 0.1929(5) 0.2154(4) 0.7197(2) 0.0464(9) Uani 1 1 d . .
H9A H 0.228723 0.261994 0.763626 0.056 Uiso 1 1 calc R U
H9B H 0.274719 0.132542 0.718947 0.056 Uiso 1 1 calc R U
C10 C -0.3218(5) 0.2523(5) 0.9018(3) 0.0578(11) Uani 1 1 d . .
H10A H -0.393786 0.172605 0.911379 0.069 Uiso 1 1 calc R U
H10B H -0.318757 0.284413 0.843242 0.069 Uiso 1 1 calc R U
C11 C -0.4177(6) 0.3632(5) 0.9451(3) 0.0657(12) Uani 1 1 d . .
H11A H -0.540076 0.385428 0.925178 0.099 Uiso 1 1 calc R U
H11B H -0.424787 0.331683 1.003059 0.099 Uiso 1 1 calc R U
H11C H -0.349647 0.443657 0.934820 0.099 Uiso 1 1 calc R U
C12 C 0.4116(7) 0.1441(5) 0.5611(3) 0.0714(14) Uani 1 1 d . .
H12A H 0.416382 0.135829 0.503081 0.086 Uiso 1 1 calc R U
H12B H 0.348812 0.067433 0.590163 0.086 Uiso 1 1 calc R U
C13 C 0.6043(7) 0.1359(6) 0.5903(4) 0.0931(19) Uani 1 1 d . .
H13A H 0.667951 0.049937 0.580833 0.140 Uiso 1 1 calc R U
H13B H 0.668172 0.210443 0.560866 0.140 Uiso 1 1 calc R U
H13C H 0.600603 0.142048 0.647948 0.140 Uiso 1 1 calc R U
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'
Ag Ag -0.8971 1.1015 '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
I2 Ag1 I4 117.481(14) . .
I2 Ag1 I3 120.494(15) . .
I4 Ag1 I3 100.463(12) . .
I2 Ag1 I1 101.018(13) . .
I4 Ag1 I1 110.779(14) . .
I3 Ag1 I1 106.267(13) . .
I2 Ag2 I4 119.158(14) 1_455 .
I2 Ag2 I3 113.990(14) 1_455 .
I4 Ag2 I3 100.615(12) . .
I2 Ag2 I1 100.784(13) 1_455 1_455
I4 Ag2 I1 117.106(14) . 1_455
I3 Ag2 I1 104.878(13) . 1_455
Ag1 I1 Ag2 77.867(12) . 1_655
Ag1 I2 Ag2 79.768(12) . 1_655
Ag2 I3 Ag1 78.600(11) . .
Ag2 I4 Ag1 78.888(12) . .
C3 N1 C2 110.4(3) . .
C3 N1 H1 124.8 . .
C2 N1 H1 124.8 . .
C3 N2 C1 109.0(3) . .
C3 N2 C7 125.7(3) . .
C1 N2 C7 125.3(3) . .
C4 N3 C5 110.2(3) . .
C4 N3 H3 124.9 . .
C5 N3 H3 124.9 . .
C4 N4 C6 109.3(3) . .
C4 N4 C9 126.9(3) . .
C6 N4 C9 123.7(3) . .
C2 C1 N2 107.6(3) . .
C2 C1 H1A 126.2 . .
N2 C1 H1A 126.2 . .
C1 C2 N1 106.4(3) . .
C1 C2 H2 126.8 . .
N1 C2 H2 126.8 . .
N1 C3 N2 106.6(3) . .
N1 C3 C10 126.5(3) . .
N2 C3 C10 127.0(3) . .
N3 C4 N4 106.6(3) . .
N3 C4 C12 125.0(4) . .
N4 C4 C12 128.4(4) . .
C6 C5 N3 107.0(4) . .
C6 C5 H5 126.5 . .
N3 C5 H5 126.5 . .
C5 C6 N4 106.9(3) . .
C5 C6 H6 126.6 . .
N4 C6 H6 126.6 . .
N2 C7 C8 113.9(3) . .
N2 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
N2 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C9 C8 C7 113.2(3) . .
C9 C8 H8A 108.9 . .
C7 C8 H8A 108.9 . .
C9 C8 H8B 108.9 . .
C7 C8 H8B 108.9 . .
H8A C8 H8B 107.8 . .
N4 C9 C8 111.0(3) . .
N4 C9 H9A 109.4 . .
C8 C9 H9A 109.4 . .
N4 C9 H9B 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C3 C10 C11 114.5(4) . .
C3 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C3 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
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 . .
C4 C12 C13 112.7(4) . .
C4 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
C4 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 I2 2.8300(4) .
Ag1 I4 2.8708(4) .
Ag1 I3 2.8779(4) .
Ag1 I1 2.8905(4) .
Ag2 I2 2.8376(5) 1_455
Ag2 I4 2.8659(4) .
Ag2 I3 2.8764(4) .
Ag2 I1 2.8927(4) 1_455
N1 C3 1.332(4) .
N1 C2 1.367(5) .
N1 H1 0.8600 .
N2 C3 1.339(4) .
N2 C1 1.377(5) .
N2 C7 1.471(4) .
N3 C4 1.327(5) .
N3 C5 1.363(5) .
N3 H3 0.8600 .
N4 C4 1.329(5) .
N4 C6 1.380(5) .
N4 C9 1.468(5) .
C1 C2 1.337(5) .
C1 H1A 0.9300 .
C2 H2 0.9300 .
C3 C10 1.479(5) .
C4 C12 1.485(6) .
C5 C6 1.330(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.517(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.514(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.498(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.496(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
