#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:21:25 +0300 (Fri, 05 May 2023) $
#$Revision: 283311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712610.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_7712610
loop_
_publ_author_name
'Leng, Feng'
'Zhang, Xiao'
'Yu, Jie-Hui'
_publ_section_title
;
 Photocatalytic properties of iodometallates with in situ-generated
 organic bases as countercations.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5127
_journal_page_last               5140
_journal_paper_doi               10.1039/d2dt03589h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C19 H20 Ag3 I6 N5 O2'
_chemical_formula_weight         1435.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.425(2)
_cell_angle_beta                 93.168(2)
_cell_angle_gamma                91.062(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3448(6)
_cell_length_b                   11.6706(6)
_cell_length_c                   12.9045(7)
_cell_measurement_temperature    297(2)
_cell_volume                     1551.67(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17263
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    7.869
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+9.3353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                5227
_reflns_number_total             5378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03589h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7712610--7712613.cif.'
_cod_original_cell_volume        1551.66(14)
_cod_database_code               7712610
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.49599(7) 0.83080(7) 0.48826(6) 0.0521(2) Uani 1 1 d . . .
Ag2 Ag 0.30895(7) 0.33759(9) 0.21664(7) 0.0625(2) Uani 1 1 d . . .
Ag3 Ag 0.44574(7) 0.44366(7) 0.06974(7) 0.0523(2) Uani 1 1 d . . .
I1 I 0.39173(4) 0.61384(4) 0.30070(4) 0.03477(15) Uani 1 1 d . . .
I2 I 0.53630(5) 0.76145(6) 0.66678(5) 0.04388(16) Uani 1 1 d . . .
I3 I 0.66428(4) 0.96239(5) 0.41920(4) 0.03565(15) Uani 1 1 d . . .
I4 I 0.38906(5) 0.18673(5) -0.00004(5) 0.04487(16) Uani 1 1 d . . .
I5 I 0.06941(4) 0.36873(5) 0.23372(4) 0.03787(15) Uani 1 1 d . . .
I6 I 0.69857(4) 0.47999(5) 0.08021(4) 0.03724(15) Uani 1 1 d . . .
O1 O 0.0073(5) 0.1359(6) 0.4872(4) 0.0408(13) Uani 1 1 d . . .
O2 O -0.1224(5) 0.0252(5) 0.0954(4) 0.0388(12) Uani 1 1 d . . .
N1 N 0.0783(6) 0.2648(6) 0.9187(5) 0.0368(14) Uani 1 1 d . . .
H1A H 0.1150 0.2669 0.9796 0.044 Uiso 1 1 calc R . .
N2 N -0.2318(6) -0.0002(7) -0.3061(5) 0.0394(15) Uani 1 1 d . . .
H2A H -0.2250 -0.0247 -0.3781 0.047 Uiso 1 1 calc R . .
N3 N -0.2468(5) 0.3901(5) 0.3899(5) 0.0273(11) Uani 1 1 d . . .
N4 N -0.0995(5) 0.2652(6) 0.6333(5) 0.0298(12) Uani 1 1 d . . .
H4A H -0.1621 0.3080 0.6464 0.036 Uiso 1 1 calc R . .
N5 N -0.2567(6) 0.1353(6) 0.0404(5) 0.0347(14) Uani 1 1 d . . .
H5A H -0.3098 0.1897 0.0662 0.042 Uiso 1 1 calc R . .
C1 C -0.2533(6) 0.3100(7) 0.2784(6) 0.0292(14) Uani 1 1 d . . .
H1B H -0.2921 0.3333 0.2252 0.035 Uiso 1 1 calc R . .
C2 C -0.2041(5) 0.1958(6) 0.2426(5) 0.0239(12) Uani 1 1 d . . .
C3 C -0.1484(6) 0.1614(6) 0.3242(6) 0.0253(13) Uani 1 1 d . . .
H3A H -0.1147 0.0834 0.3020 0.030 Uiso 1 1 calc R . .
C4 C -0.1436(5) 0.2441(6) 0.4378(5) 0.0244(13) Uani 1 1 d . . .
C5 C -0.1920(6) 0.3598(6) 0.4694(5) 0.0261(13) Uani 1 1 d . . .
H5B H -0.1867 0.4170 0.5456 0.031 Uiso 1 1 calc R . .
C6 C -0.2982(7) 0.5161(7) 0.4226(7) 0.0379(17) Uani 1 1 d . . .
H6A H -0.3363 0.5388 0.4935 0.045 Uiso 1 1 calc R . .
H6B H -0.3579 0.5119 0.3642 0.045 Uiso 1 1 calc R . .
C7 C -0.2053(10) 0.6146(8) 0.4370(10) 0.060(3) Uani 1 1 d . . .
H7A H -0.2408 0.6946 0.4581 0.090 Uiso 1 1 calc R . .
H7B H -0.1686 0.5930 0.3665 0.090 Uiso 1 1 calc R . .
H7C H -0.1469 0.6198 0.4956 0.090 Uiso 1 1 calc R . .
C8 C -0.0710(6) 0.2088(7) 0.5217(6) 0.0284(14) Uani 1 1 d . . .
C9 C -0.1903(6) 0.1085(6) 0.1193(5) 0.0263(13) Uani 1 1 d . . .
C10 C 0.1255(8) 0.2052(8) 0.8189(7) 0.0424(18) Uani 1 1 d . . .
H10A H 0.1970 0.1666 0.8161 0.051 Uiso 1 1 calc R . .
C11 C 0.0694(7) 0.2006(8) 0.7205(6) 0.0358(16) Uani 1 1 d . . .
H11A H 0.1018 0.1585 0.6507 0.043 Uiso 1 1 calc R . .
C12 C -0.0377(6) 0.2603(6) 0.7269(6) 0.0271(13) Uani 1 1 d . . .
C13 C -0.0837(7) 0.3236(8) 0.8334(6) 0.0357(16) Uani 1 1 d . . .
H13A H -0.1534 0.3661 0.8403 0.043 Uiso 1 1 calc R . .
C14 C -0.0235(7) 0.3210(8) 0.9268(6) 0.0397(17) Uani 1 1 d . . .
H14A H -0.0544 0.3595 0.9977 0.048 Uiso 1 1 calc R . .
C15 C -0.1598(8) -0.0462(8) -0.2478(7) 0.0415(18) Uani 1 1 d . . .
H15A H -0.1063 -0.1060 -0.2862 0.050 Uiso 1 1 calc R . .
C16 C -0.1645(7) -0.0061(8) -0.1327(6) 0.0351(16) Uani 1 1 d . . .
H16A H -0.1142 -0.0377 -0.0924 0.042 Uiso 1 1 calc R . .
C17 C -0.2468(6) 0.0838(6) -0.0757(6) 0.0269(13) Uani 1 1 d . . .
C18 C -0.3210(7) 0.1262(8) -0.1423(7) 0.0387(17) Uani 1 1 d . . .
H18A H -0.3762 0.1855 -0.1073 0.046 Uiso 1 1 calc R . .
C19 C -0.3133(8) 0.0818(8) -0.2568(7) 0.0412(18) Uani 1 1 d . . .
H19B H -0.3644 0.1085 -0.3003 0.049 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
I2 Ag1 I3 124.20(3) . . ?
I2 Ag1 I1 106.58(3) . . ?
I3 Ag1 I1 112.27(3) . . ?
I2 Ag1 I3 102.73(3) . 2_676 ?
I3 Ag1 I3 96.56(2) . 2_676 ?
I1 Ag1 I3 113.83(3) . 2_676 ?
I5 Ag2 I2 128.69(3) . 2_666 ?
I5 Ag2 I4 118.06(3) . . ?
I2 Ag2 I4 93.92(3) 2_666 . ?
I5 Ag2 I1 98.81(3) . . ?
I2 Ag2 I1 104.85(3) 2_666 . ?
I4 Ag2 I1 112.22(3) . . ?
I5 Ag2 Ag3 119.73(3) . . ?
I2 Ag2 Ag3 111.31(3) 2_666 . ?
I4 Ag2 Ag3 55.92(2) . . ?
I1 Ag2 Ag3 56.54(2) . . ?
I4 Ag3 I6 108.81(3) . . ?
I4 Ag3 I6 105.58(3) . 2_665 ?
I6 Ag3 I6 118.78(3) . 2_665 ?
I4 Ag3 I1 117.20(3) . . ?
I6 Ag3 I1 101.75(3) . . ?
I6 Ag3 I1 105.29(3) 2_665 . ?
I4 Ag3 Ag3 125.47(4) . 2_665 ?
I6 Ag3 Ag3 59.56(3) . 2_665 ?
I6 Ag3 Ag3 59.22(3) 2_665 2_665 ?
I1 Ag3 Ag3 117.33(4) . 2_665 ?
I4 Ag3 Ag2 56.82(2) . . ?
I6 Ag3 Ag2 125.34(3) . . ?
I6 Ag3 Ag2 115.82(3) 2_665 . ?
I1 Ag3 Ag2 60.63(2) . . ?
Ag3 Ag3 Ag2 174.54(5) 2_665 . ?
Ag1 I1 Ag3 138.70(3) . . ?
Ag1 I1 Ag2 145.82(3) . . ?
Ag3 I1 Ag2 62.83(2) . . ?
Ag1 I2 Ag2 148.09(3) . 2_666 ?
Ag1 I3 Ag1 83.44(2) . 2_676 ?
Ag3 I4 Ag2 67.26(3) . . ?
Ag3 I6 Ag3 61.22(3) . 2_665 ?
C14 N1 C10 122.0(7) . . ?
C19 N2 C15 122.5(7) . . ?
C5 N3 C1 121.3(6) . . ?
C5 N3 C6 120.4(6) . . ?
C1 N3 C6 118.3(6) . . ?
C8 N4 C12 126.7(6) . . ?
C9 N5 C17 126.7(6) . . ?
N3 C1 C2 121.1(6) . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 C9 124.9(6) . . ?
C3 C2 C9 116.0(6) . . ?
C4 C3 C2 119.4(6) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 C8 122.2(6) . . ?
C3 C4 C8 117.5(6) . . ?
N3 C5 C4 119.8(6) . . ?
N3 C6 C7 111.2(7) . . ?
O1 C8 N4 125.0(6) . . ?
O1 C8 C4 119.0(6) . . ?
N4 C8 C4 116.0(6) . . ?
O2 C9 N5 124.2(6) . . ?
O2 C9 C2 120.5(6) . . ?
N5 C9 C2 115.3(6) . . ?
N1 C10 C11 120.4(7) . . ?
C10 C11 C12 118.8(7) . . ?
N4 C12 C13 117.3(6) . . ?
N4 C12 C11 123.5(6) . . ?
C13 C12 C11 119.2(6) . . ?
C14 C13 C12 118.1(7) . . ?
N1 C14 C13 121.5(7) . . ?
N2 C15 C16 120.7(7) . . ?
C15 C16 C17 119.0(7) . . ?
N5 C17 C18 118.2(6) . . ?
N5 C17 C16 124.5(6) . . ?
C18 C17 C16 117.3(6) . . ?
C19 C18 C17 121.0(7) . . ?
N2 C19 C18 119.4(7) . . ?
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
Ag1 I2 2.7587(9) . ?
Ag1 I3 2.8300(9) . ?
Ag1 I1 2.8588(9) . ?
Ag1 I3 2.9285(9) 2_676 ?
Ag2 I5 2.7572(9) . ?
Ag2 I2 2.8113(9) 2_666 ?
Ag2 I4 2.8308(10) . ?
Ag2 I1 3.0554(11) . ?
Ag2 Ag3 3.1191(11) . ?
Ag3 I4 2.8013(9) . ?
Ag3 I6 2.8792(9) . ?
Ag3 I6 2.8894(9) 2_665 ?
Ag3 I1 2.9248(9) . ?
Ag3 Ag3 2.9372(14) 2_665 ?
I2 Ag2 2.8113(10) 2_666 ?
I3 Ag1 2.9285(9) 2_676 ?
I6 Ag3 2.8894(9) 2_665 ?
O1 C8 1.212(9) . ?
O2 C9 1.199(9) . ?
N1 C14 1.326(11) . ?
N1 C10 1.333(11) . ?
N2 C19 1.330(11) . ?
N2 C15 1.344(11) . ?
N3 C5 1.342(9) . ?
N3 C1 1.351(9) . ?
N3 C6 1.492(9) . ?
N4 C8 1.374(9) . ?
N4 C12 1.384(9) . ?
N5 C9 1.375(9) . ?
N5 C17 1.376(9) . ?
C1 C2 1.359(10) . ?
C2 C3 1.398(9) . ?
C2 C9 1.512(9) . ?
C3 C4 1.380(9) . ?
C4 C5 1.374(9) . ?
C4 C8 1.518(9) . ?
C6 C7 1.492(13) . ?
C10 C11 1.368(11) . ?
C11 C12 1.402(10) . ?
C12 C13 1.400(9) . ?
C13 C14 1.363(11) . ?
C15 C16 1.364(10) . ?
C16 C17 1.410(10) . ?
C17 C18 1.406(10) . ?
C18 C19 1.357(11) . ?
