#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:21:25 +0300 (Fri, 05 May 2023) $
#$Revision: 283311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712612.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_7712612
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            'C23 H28 Ag3 I6 N5 O2'
_chemical_formula_weight         1491.51
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-02-13 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.595(2)
_cell_length_b                   22.8721(17)
_cell_length_c                   8.1757(7)
_cell_measurement_reflns_used    6317
_cell_measurement_temperature    257(2)
_cell_measurement_theta_max      25.3667
_cell_measurement_theta_min      2.4912
_cell_volume                     3664.2(6)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      257(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9306
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.671
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.121
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0865
_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)+(0.1067P)²+97.2284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                2942
_reflns_number_total             3358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03589h2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712610--7712613.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7712612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.05667(9) 0.15811(7) 0.0509(2) 0.0740(5) Uani 1 1 d . . .
Ag2 Ag -0.04428(14) 0.2500 0.0635(4) 0.0818(8) Uani 1 2 d S . .
I1 I 0.05108(7) 0.2500 0.34044(15) 0.0411(4) Uani 1 2 d S . .
I2 I -0.09036(6) 0.13970(5) 0.02970(17) 0.0568(4) Uani 1 1 d . . .
I3 I 0.09092(10) 0.2500 -0.17763(18) 0.0574(5) Uani 1 2 d S . .
I4 I 0.15157(7) 0.07827(6) 0.13246(19) 0.0673(4) Uani 1 1 d . . .
N1 N 0.6202(8) 0.0486(7) 0.8602(18) 0.060(4) Uani 1 1 d . . .
N2 N 0.2863(11) 0.2500 1.120(2) 0.051(5) Uani 1 2 d S . .
N3 N 0.4681(6) 0.1376(5) 0.9214(16) 0.041(3) Uani 1 1 d . . .
H3A H 0.4886 0.1706 0.9325 0.049 Uiso 1 1 calc R . .
O1 O 0.3645(7) 0.0948(5) 0.9443(19) 0.067(4) Uani 1 1 d . . .
C1 C 0.5950(11) 0.0025(8) 0.780(2) 0.064(5) Uani 1 1 d . . .
H1A H 0.6240 -0.0272 0.7452 0.076 Uiso 1 1 calc R . .
C2 C 0.5274(10) -0.0011(7) 0.748(3) 0.066(5) Uani 1 1 d . . .
H2A H 0.5109 -0.0336 0.6920 0.079 Uiso 1 1 calc R . .
C3 C 0.4823(9) 0.0416(6) 0.795(2) 0.046(4) Uani 1 1 d . . .
H3B H 0.4360 0.0390 0.7704 0.055 Uiso 1 1 calc R . .
C4 C 0.5088(8) 0.0891(7) 0.882(2) 0.044(3) Uani 1 1 d . . .
C5 C 0.5763(8) 0.0922(7) 0.906(2) 0.047(4) Uani 1 1 d . . .
H5A H 0.5942 0.1253 0.9563 0.057 Uiso 1 1 calc R . .
C6 C 0.3112(8) 0.1982(7) 1.0779(19) 0.043(3) Uani 1 1 d . . .
H6A H 0.2897 0.1638 1.1100 0.052 Uiso 1 1 calc R . .
C7 C 0.3709(7) 0.1971(6) 0.9838(18) 0.037(3) Uani 1 1 d . . .
C8 C 0.3998(11) 0.2500 0.935(3) 0.046(5) Uani 1 2 d S . .
H8A H 0.4387 0.2500 0.8704 0.055 Uiso 1 2 calc SR . .
C9 C 0.6900(16) 0.0499(15) 0.911(4) 0.110(9) Uani 1 1 d . . .
H9A H 0.7095 0.0228 0.9816 0.131 Uiso 1 1 calc R . .
C10 C 0.724(2) 0.095(2) 0.844(6) 0.18(2) Uani 1 1 d . . .
H10A H 0.7701 0.0950 0.8846 0.270 Uiso 1 1 calc R . .
H10B H 0.7020 0.1307 0.8716 0.270 Uiso 1 1 calc R . .
H10C H 0.7249 0.0902 0.7269 0.270 Uiso 1 1 calc R . .
C11 C 0.2243(10) 0.2500 1.227(3) 0.044(5) Uani 1 2 d S . .
C12 C 0.244(2) 0.2500 1.413(5) 0.112(15) Uani 1 2 d S . .
C13 C 0.4000(8) 0.1373(6) 0.943(3) 0.050(4) 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'
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'
O O 0.0106 0.0060 '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
I4 Ag1 Ag2 163.44(11) . . ?
I4 Ag1 I3 119.56(8) . . ?
Ag2 Ag1 I3 69.70(7) . . ?
I4 Ag1 I2 126.83(7) . . ?
Ag2 Ag1 I2 55.29(5) . . ?
I3 Ag1 I2 107.21(7) . . ?
I4 Ag1 I1 106.80(7) . . ?
Ag2 Ag1 I1 57.77(7) . . ?
I3 Ag1 I1 90.49(5) . . ?
I2 Ag1 I1 96.08(6) . . ?
I2 Ag2 I2 138.96(12) 8_565 . ?
I2 Ag2 Ag1 62.90(5) 8_565 8_565 ?
I2 Ag2 Ag1 155.16(11) . 8_565 ?
I2 Ag2 Ag1 155.16(11) 8_565 . ?
I2 Ag2 Ag1 62.90(5) . . ?
Ag1 Ag2 Ag1 93.39(10) 8_565 . ?
I2 Ag2 I1 107.01(7) 8_565 . ?
I2 Ag2 I1 107.01(7) . . ?
Ag1 Ag2 I1 65.90(7) 8_565 . ?
Ag1 Ag2 I1 65.90(7) . . ?
I2 Ag2 I3 101.99(8) 8_565 . ?
I2 Ag2 I3 101.99(8) . . ?
Ag1 Ag2 I3 55.19(6) 8_565 . ?
Ag1 Ag2 I3 55.19(6) . . ?
I1 Ag2 I3 87.12(8) . . ?
Ag2 I1 Ag1 56.33(5) . . ?
Ag2 I1 Ag1 56.33(5) . 8_565 ?
Ag1 I1 Ag1 83.13(7) . 8_565 ?
Ag2 I2 Ag1 61.81(7) . . ?
Ag1 I3 Ag1 93.27(8) 8_565 . ?
Ag1 I3 Ag2 55.11(5) 8_565 . ?
Ag1 I3 Ag2 55.11(5) . . ?
C1 N1 C5 118.5(16) . . ?
C1 N1 C9 121(2) . . ?
C5 N1 C9 120(2) . . ?
C6 N2 C6 126.7(19) 8_565 . ?
C6 N2 C11 116.6(10) 8_565 . ?
C6 N2 C11 116.6(10) . . ?
C13 N3 C4 126.1(13) . . ?
C13 N3 H3A 116.9 . . ?
C4 N3 H3A 116.9 . . ?
N1 C1 C2 120.3(18) . . ?
N1 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C1 C2 C3 122.3(17) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 C4 117.2(16) . . ?
C2 C3 H3B 121.4 . . ?
C4 C3 H3B 121.4 . . ?
C5 C4 C3 118.7(15) . . ?
C5 C4 N3 119.1(14) . . ?
C3 C4 N3 121.3(15) . . ?
C4 C5 N1 122.8(16) . . ?
C4 C5 H5A 118.6 . . ?
N1 C5 H5A 118.6 . . ?
N2 C6 C7 117.7(14) . . ?
N2 C6 H6A 121.1 . . ?
C7 C6 H6A 121.1 . . ?
C8 C7 C6 118.6(14) . . ?
C8 C7 C13 124.5(15) . . ?
C6 C7 C13 116.8(13) . . ?
C7 C8 C7 121(2) 8_565 . ?
C7 C8 H8A 119.7 8_565 . ?
C7 C8 H8A 119.7 . . ?
C10 C9 N1 112(3) . . ?
C10 C9 H9A 124.0 . . ?
N1 C9 H9A 124.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 111(2) . . ?
O1 C13 N3 125.6(14) . . ?
O1 C13 C7 120.8(14) . . ?
N3 C13 C7 113.4(13) . . ?
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 I4 2.690(2) . ?
Ag1 Ag2 2.888(2) . ?
Ag1 I3 2.891(2) . ?
Ag1 I2 2.917(2) . ?
Ag1 I1 3.168(2) . ?
Ag2 I2 2.6937(14) 8_565 ?
Ag2 I2 2.6937(14) . ?
Ag2 Ag1 2.888(2) 8_565 ?
Ag2 I1 2.936(3) . ?
Ag2 I3 3.302(4) . ?
I1 Ag1 3.168(2) 8_565 ?
I3 Ag1 2.891(2) 8_565 ?
N1 C1 1.34(2) . ?
N1 C5 1.37(2) . ?
N1 C9 1.43(3) . ?
N2 C6 1.325(17) 8_565 ?
N2 C6 1.325(17) . ?
N2 C11 1.50(3) . ?
N3 C13 1.346(19) . ?
N3 C4 1.401(18) . ?
N3 H3A 0.8600 . ?
O1 C13 1.196(19) . ?
C1 C2 1.35(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.37(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.34(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.40(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.394(19) . ?
C7 C13 1.518(19) . ?
C8 C7 1.394(19) 8_565 ?
C8 H8A 0.9300 . ?
C9 C10 1.34(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.57(5) . ?
