#------------------------------------------------------------------------------
#$Date: 2018-10-24 04:54:33 +0300 (Wed, 24 Oct 2018) $
#$Revision: 211603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/16/7231683.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_7231683
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         'Ag3 I5 2-,C20 H20 N4 2+'
_chemical_formula_sum            'C20 H20 Ag3 I5 N4'
_chemical_formula_weight         1274.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 110.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.655(4)
_cell_length_b                   13.100(3)
_cell_length_c                   12.832(3)
_cell_measurement_reflns_used    25104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.436
_cell_measurement_theta_min      3.110
_cell_volume                     2945.3(13)
_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      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25104
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.436
_diffrn_reflns_theta_min         3.110
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.232
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0392
_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)+(0.0321P)²+9.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4967
_reflns_number_total             6547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra05760e2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2945.3(11)
_cod_database_code               7231683
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.27372(4) 0.65425(5) 0.84187(6) 0.06681(18) Uani 1 1 d . .
Ag2 Ag 0.18236(4) 0.82241(5) 0.69228(5) 0.06239(17) Uani 1 1 d . .
Ag3 Ag 0.18190(4) 0.69418(5) 0.43721(5) 0.06333(17) Uani 1 1 d . .
I1 I 0.05790(3) 0.88598(3) 0.75511(4) 0.04631(12) Uani 1 1 d . .
I2 I 0.19867(3) 0.58858(3) 0.99847(4) 0.04739(12) Uani 1 1 d . .
I3 I 0.31706(3) 0.86886(3) 0.88926(4) 0.05005(13) Uani 1 1 d . .
I4 I 0.40572(3) 0.55147(4) 0.86343(4) 0.05303(13) Uani 1 1 d . .
I5 I 0.16205(3) 0.60948(3) 0.62979(4) 0.05718(14) Uani 1 1 d . .
N1 N 0.5169(3) 0.2590(4) 0.3566(4) 0.0469(13) Uani 1 1 d . .
N2 N 0.0609(3) 0.2768(4) 1.0318(4) 0.0388(12) Uani 1 1 d . .
N3 N 0.4400(3) 0.2923(4) 0.4460(4) 0.0377(12) Uani 1 1 d . .
N4 N 0.1235(3) 0.2289(4) 0.9266(4) 0.0360(11) Uani 1 1 d . .
C1 C 0.3353(4) 0.3521(5) 0.6358(6) 0.0472(17) Uani 1 1 d . .
H1 H 0.324641 0.408874 0.671457 0.057 Uiso 1 1 calc R U
C2 C 0.3802(4) 0.3638(5) 0.5711(6) 0.0492(17) Uani 1 1 d . .
H2 H 0.400342 0.427400 0.564457 0.059 Uiso 1 1 calc R U
C3 C 0.3953(4) 0.2805(5) 0.5161(5) 0.0384(14) Uani 1 1 d . .
C4 C 0.3662(4) 0.1857(5) 0.5270(6) 0.0474(17) Uani 1 1 d . .
H4 H 0.375915 0.129457 0.489619 0.057 Uiso 1 1 calc R U
C5 C 0.3226(4) 0.1755(5) 0.5944(6) 0.0438(16) Uani 1 1 d . .
H5 H 0.304083 0.111283 0.603003 0.053 Uiso 1 1 calc R U
C6 C 0.3055(3) 0.2578(4) 0.6494(5) 0.0341(13) Uani 1 1 d . .
C7 C 0.2050(4) 0.1479(5) 0.8360(5) 0.0407(15) Uani 1 1 d . .
H7 H 0.200423 0.085659 0.868105 0.049 Uiso 1 1 calc R U
C8 C 0.1688(3) 0.2341(4) 0.8558(5) 0.0354(13) Uani 1 1 d . .
C9 C 0.1747(4) 0.3260(5) 0.8066(5) 0.0419(15) Uani 1 1 d . .
H9 H 0.148496 0.382961 0.817824 0.050 Uiso 1 1 calc R U
C10 C 0.2193(4) 0.3329(5) 0.7409(5) 0.0435(16) Uani 1 1 d . .
H10 H 0.223865 0.395497 0.709493 0.052 Uiso 1 1 calc R U
C11 C 0.2578(3) 0.2483(4) 0.7202(5) 0.0332(13) Uani 1 1 d . .
C12 C 0.2482(4) 0.1559(5) 0.7675(5) 0.0403(15) Uani 1 1 d . .
H12 H 0.271642 0.097761 0.752657 0.048 Uiso 1 1 calc R U
C13 C 0.4818(4) 0.2205(5) 0.4219(6) 0.0477(16) Uani 1 1 d . .
H13 H 0.485911 0.153342 0.446902 0.057 Uiso 1 1 calc R U
C14 C 0.4968(4) 0.3597(6) 0.3384(7) 0.0565(19) Uani 1 1 d . .
H14 H 0.512854 0.404847 0.295005 0.068 Uiso 1 1 calc R U
C15 C 0.4500(4) 0.3814(6) 0.3942(6) 0.0554(19) Uani 1 1 d . .
H15 H 0.428245 0.444570 0.397714 0.066 Uiso 1 1 calc R U
C16 C 0.5704(5) 0.2035(7) 0.3165(7) 0.071(2) Uani 1 1 d . .
H16A H 0.588037 0.247785 0.270765 0.106 Uiso 1 1 calc R U
H16B H 0.613105 0.180891 0.378620 0.106 Uiso 1 1 calc R U
H16C H 0.545175 0.145518 0.273878 0.106 Uiso 1 1 calc R U
C17 C 0.1075(4) 0.3071(5) 0.9798(5) 0.0404(15) Uani 1 1 d . .
H17 H 0.126037 0.373089 0.980679 0.049 Uiso 1 1 calc R U
C18 C 0.0484(4) 0.1749(6) 1.0135(6) 0.0551(19) Uani 1 1 d . .
H18 H 0.019408 0.133256 1.042400 0.066 Uiso 1 1 calc R U
C19 C 0.0860(4) 0.1458(5) 0.9460(6) 0.0541(18) Uani 1 1 d . .
H19 H 0.086258 0.080554 0.917534 0.065 Uiso 1 1 calc R U
C20 C 0.0256(4) 0.3430(6) 1.0940(6) 0.058(2) Uani 1 1 d . .
H20A H -0.005734 0.302447 1.123657 0.087 Uiso 1 1 calc R U
H20B H 0.064819 0.375856 1.153555 0.087 Uiso 1 1 calc R U
H20C H -0.005360 0.393871 1.045013 0.087 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
I4 Ag1 I5 109.35(3) . .
I4 Ag1 I3 106.05(3) . .
I5 Ag1 I3 116.91(3) . .
I4 Ag1 I2 114.18(3) . .
I5 Ag1 I2 103.15(3) . .
I3 Ag1 I2 107.49(3) . .
I4 Ag1 Ag2 135.42(3) . .
I5 Ag1 Ag2 58.65(3) . .
I3 Ag1 Ag2 59.31(3) . .
I2 Ag1 Ag2 110.40(3) . .
I4 Ag1 Ag3 150.04(3) . 4_576
I5 Ag1 Ag3 100.60(3) . 4_576
I3 Ag1 Ag3 57.31(2) . 4_576
I2 Ag1 Ag3 57.77(2) . 4_576
Ag2 Ag1 Ag3 61.50(2) . 4_576
I1 Ag2 I2 118.08(3) . 4_575
I1 Ag2 I5 108.69(3) . .
I2 Ag2 I5 101.27(2) 4_575 .
I1 Ag2 I3 103.64(3) . .
I2 Ag2 I3 110.35(3) 4_575 .
I5 Ag2 I3 115.36(2) . .
I1 Ag2 Ag1 111.78(3) . .
I2 Ag2 Ag1 130.02(3) 4_575 .
I5 Ag2 Ag1 57.75(3) . .
I3 Ag2 Ag1 58.63(3) . .
I1 Ag2 Ag3 56.87(3) . 4_576
I2 Ag2 Ag3 159.01(3) 4_575 4_576
I5 Ag2 Ag3 99.49(2) . 4_576
I3 Ag2 Ag3 56.88(3) . 4_576
Ag1 Ag2 Ag3 60.81(3) . 4_576
I5 Ag3 I1 104.83(3) . 4_575
I5 Ag3 I3 116.93(3) . 4_575
I1 Ag3 I3 103.83(3) 4_575 4_575
I5 Ag3 I2 100.30(2) . 4_575
I1 Ag3 I2 123.71(3) 4_575 4_575
I3 Ag3 I2 108.09(2) 4_575 4_575
I5 Ag3 Ag1 146.89(3) . 4_575
I1 Ag3 Ag1 108.09(3) 4_575 4_575
I3 Ag3 Ag1 57.86(2) 4_575 4_575
I2 Ag3 Ag1 57.91(2) 4_575 4_575
I5 Ag3 Ag2 152.13(3) . 4_575
I1 Ag3 Ag2 55.90(3) 4_575 4_575
I3 Ag3 Ag2 58.07(3) 4_575 4_575
I2 Ag3 Ag2 107.26(2) 4_575 4_575
Ag1 Ag3 Ag2 57.69(3) 4_575 4_575
Ag2 I1 Ag3 67.23(3) . 4_576
Ag2 I2 Ag3 78.72(2) 4_576 4_576
Ag2 I2 Ag1 133.85(3) 4_576 .
Ag3 I2 Ag1 64.321(19) 4_576 .
Ag3 I3 Ag1 64.83(2) 4_576 .
Ag3 I3 Ag2 65.05(3) 4_576 .
Ag1 I3 Ag2 62.06(2) . .
Ag3 I5 Ag1 118.44(3) . .
Ag3 I5 Ag2 79.68(2) . .
Ag1 I5 Ag2 63.60(2) . .
C13 N1 C14 108.0(5) . .
C13 N1 C16 125.2(6) . .
C14 N1 C16 126.7(6) . .
C17 N2 C18 108.0(5) . .
C17 N2 C20 125.9(6) . .
C18 N2 C20 126.0(6) . .
C13 N3 C15 107.4(5) . .
C13 N3 C3 126.0(5) . .
C15 N3 C3 126.6(5) . .
C17 N4 C19 107.6(5) . .
C17 N4 C8 125.2(5) . .
C19 N4 C8 127.1(5) . .
C2 C1 C6 121.8(6) . .
C1 C2 C3 119.6(6) . .
C2 C3 C4 120.2(6) . .
C2 C3 N3 120.1(6) . .
C4 C3 N3 119.7(5) . .
C3 C4 C5 119.1(6) . .
C4 C5 C6 122.1(6) . .
C5 C6 C1 117.1(6) . .
C5 C6 C11 122.6(5) . .
C1 C6 C11 120.2(5) . .
C8 C7 C12 118.7(6) . .
C9 C8 C7 120.5(5) . .
C9 C8 N4 119.0(5) . .
C7 C8 N4 120.4(5) . .
C10 C9 C8 119.8(6) . .
C9 C10 C11 121.5(6) . .
C12 C11 C10 117.2(5) . .
C12 C11 C6 122.3(5) . .
C10 C11 C6 120.4(5) . .
C7 C12 C11 122.1(6) . .
N3 C13 N1 109.5(6) . .
C15 C14 N1 107.7(6) . .
C14 C15 N3 107.4(6) . .
N4 C17 N2 109.4(5) . .
C19 C18 N2 107.1(6) . .
C18 C19 N4 107.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 I4 2.7360(9) .
Ag1 I5 2.8630(13) .
Ag1 I3 2.9308(10) .
Ag1 I2 2.9445(10) .
Ag1 Ag2 3.0325(11) .
Ag1 Ag3 3.1324(10) 4_576
Ag2 I1 2.8320(9) .
Ag2 I2 2.8559(9) 4_575
Ag2 I5 2.8911(9) .
Ag2 I3 2.9517(14) .
Ag2 Ag3 3.1533(11) 4_576
Ag3 I5 2.8467(9) .
Ag3 I1 2.8640(13) 4_575
Ag3 I3 2.9127(10) 4_575
Ag3 I2 2.9402(9) 4_575
N1 C13 1.327(8) .
N1 C14 1.369(9) .
N1 C16 1.464(8) .
N2 C17 1.326(8) .
N2 C18 1.361(9) .
N2 C20 1.478(8) .
N3 C13 1.325(8) .
N3 C15 1.387(8) .
N3 C3 1.430(8) .
N4 C17 1.321(8) .
N4 C19 1.363(8) .
N4 C8 1.439(7) .
C1 C2 1.376(9) .
C1 C6 1.390(9) .
C2 C3 1.379(9) .
C3 C4 1.382(9) .
C4 C5 1.382(9) .
C5 C6 1.385(8) .
C6 C11 1.480(8) .
C7 C8 1.383(8) .
C7 C12 1.386(8) .
C8 C9 1.381(8) .
C9 C10 1.377(9) .
C10 C11 1.395(8) .
C11 C12 1.392(8) .
C14 C15 1.335(10) .
C18 C19 1.343(10) .
