#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:22:59 +0200 (lun 06 de sep de 2021) $
#$Revision: 268643 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/29/7242960.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_7242960
loop_
_publ_author_name
'Ristić, Predrag'
'Filipović, Nenad'
'Blagojević, Vladimir'
'Ćirković, Jovana'
'Holló, Berta Barta'
'Đokić, Veljko R.'
'Donnard, Morgan'
'Gulea, Mihaela'
'Marjanović, Ivana'
'Klisurić, Olivera R.'
'Todorović, Tamara R.'
_publ_section_title
;
 2D and 3D silver-based coordination polymers with
 thiomorpholine-4-carbonitrile and piperazine-1,4-dicarbonitrile:
 structure, intermolecular interactions, photocatalysis, and thermal
 behavior
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4799
_journal_page_last               4815
_journal_paper_doi               10.1039/D1CE00394A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C12 H16 Ag N8, Cl O4'
_chemical_formula_sum            'C18 H24 Ag1.5 Cl1.5 N12 O6'
_chemical_formula_weight         719.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_Hall           '-P 2ab 2bc'
_space_group_name_H-M_alt        'P n n n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6128(3)
_cell_length_b                   13.1579(3)
_cell_length_c                   16.1737(3)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.8060
_cell_measurement_theta_min      3.5070
_cell_volume                     2684.15(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement
'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_computing_structure_solution
'Sheldrick GM (2015) Acta Crystallogr A 71:3--8'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.960
_diffrn_reflns_theta_min         4.332
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.759
_exptl_absorpt_correction_T_max  0.195
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.699
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00103(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0303
_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)+(0.0450P)²+2.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2086
_reflns_number_total             2641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00394a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7242958--7242961.cif.'
_cod_original_sg_symbol_H-M      'P n n n'
_cod_original_formula_sum        'C18 H24 Ag1.50 Cl1.50 N12 O6'
_cod_database_code               7242960
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.877
_oxdiff_exptl_absorpt_empirical_full_max 1.107
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6092(2) 0.60921(19) 0.61152(16) 0.0390(5) Uani 1 1 d . . . . .
C2 C 0.6015(2) 0.3877(2) 0.72073(17) 0.0436(6) Uani 1 1 d . . . . .
C4 C 0.6145(2) 0.4911(2) 0.49829(18) 0.0445(6) Uani 1 1 d . . . . .
C5 C 0.4488(2) 0.4007(2) 0.8094(2) 0.0562(8) Uani 1 1 d . . . . .
H5A H 0.462880 0.359904 0.858144 0.067 Uiso 1 1 calc R U . . .
H5B H 0.414093 0.358104 0.768608 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6075(2) 0.5097(2) 0.83125(16) 0.0465(6) Uani 1 1 d . . . . .
H6A H 0.670870 0.534336 0.803775 0.056 Uiso 1 1 calc R U . . .
H6B H 0.628846 0.473399 0.880719 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3785(2) 0.4896(2) 0.83153(19) 0.0527(7) Uani 1 1 d . . . . .
H7A H 0.358442 0.526333 0.781940 0.063 Uiso 1 1 calc R U . . .
H7B H 0.314401 0.465570 0.858368 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5375(2) 0.5976(2) 0.85406(18) 0.0480(7) Uani 1 1 d . . . . .
H8A H 0.572265 0.639798 0.895081 0.058 Uiso 1 1 calc R U . . .
H8B H 0.523149 0.638901 0.805654 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3871(2) 0.6091(2) 0.94488(17) 0.0455(6) Uani 1 1 d . . . . .
N1 N 0.65289(19) 0.65136(19) 0.66337(14) 0.0483(6) Uani 1 1 d . . . . .
N2 N 0.6462(2) 0.3452(2) 0.67033(15) 0.0556(6) Uani 1 1 d . . . . .
N3 N 0.55656(17) 0.55784(17) 0.55559(13) 0.0409(5) Uani 1 1 d . . . . .
N4 N 0.54874(19) 0.44107(18) 0.77575(16) 0.0483(6) Uani 1 1 d . . . . .
N6 N 0.43773(19) 0.55675(19) 0.88765(15) 0.0498(6) Uani 1 1 d . . . . .
N8 N 0.3464(2) 0.6518(2) 0.99707(16) 0.0565(6) Uani 1 1 d . . . . .
O1 O 0.8080(3) 0.6805(3) 0.48063(18) 0.1015(11) Uani 1 1 d . . . . .
O3 O 0.8182(3) 0.8070(3) 0.3792(2) 0.1125(13) Uani 1 1 d . . . . .
Cl1 Cl 0.750000 0.750000 0.43116(8) 0.0566(3) Uani 1 2 d S T P . .
Ag1 Ag 0.750000 0.750000 0.750000 0.03743(15) Uani 1 4 d S T P . .
Ag2 Ag 0.750000 0.250000 0.58591(2) 0.04164(14) Uani 1 2 d S T P . .
Cl2 Cl 0.250000 0.750000 0.750000 0.0653(5) Uani 1 4 d S T P . .
O2 O 0.3117(4) 0.6875(3) 0.6992(2) 0.1401(18) Uani 1 1 d . . . . .
C3 C 0.4553(2) 0.5980(2) 0.52447(19) 0.0468(6) Uani 1 1 d . . . . .
H4B H 0.682(3) 0.468(3) 0.525(2) 0.061(9) Uiso 1 1 d . . . . .
H4A H 0.628(3) 0.530(2) 0.4508(19) 0.053(9) Uiso 1 1 d . . . . .
H3A H 0.465(3) 0.646(3) 0.475(2) 0.069(10) Uiso 1 1 d . . . . .
H3B H 0.423(3) 0.640(3) 0.572(2) 0.064(10) Uiso 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.1137
1 -1 0 0.1805
-1 1 0 0.2015
-1 -1 0 0.1561
-1 1 -1 0.3039
1 1 -1 0.2274
1 -1 -1 0.3188
-4 -4 -4 0.2638
0 0 -1 0.3795
-4 -4 5 0.2609
0 0 1 0.3188
3 -2 5 0.3206
5 5 4 0.1741
-1 2 5 0.3412
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
N1 C1 N3 176.7(3) . . ?
N2 C2 N4 176.6(3) . . ?
N3 C4 C3 109.1(2) . 5_666 ?
N4 C5 C7 108.1(2) . . ?
N4 C6 C8 109.0(2) . . ?
N6 C7 C5 108.2(3) . . ?
N6 C8 C6 108.2(2) . . ?
N8 C10 N6 176.6(3) . . ?
C1 N1 Ag1 171.1(2) . . ?
C2 N2 Ag2 171.2(2) . . ?
C1 N3 C3 119.4(2) . . ?
C1 N3 C4 119.4(2) . . ?
C3 N3 C4 115.5(2) . . ?
C2 N4 C5 119.4(2) . . ?
C2 N4 C6 119.0(2) . . ?
C5 N4 C6 115.3(2) . . ?
C10 N6 C7 120.1(2) . . ?
C10 N6 C8 118.8(2) . . ?
C7 N6 C8 115.2(2) . . ?
C10 N8 Ag2 171.0(3) . 7_566 ?
O3 Cl1 O3 107.3(4) 2_665 . ?
O3 Cl1 O1 107.8(2) 2_665 . ?
O3 Cl1 O1 111.3(2) . . ?
O3 Cl1 O1 111.3(2) 2_665 2_665 ?
O3 Cl1 O1 107.8(2) . 2_665 ?
O1 Cl1 O1 111.3(3) . 2_665 ?
N1 Ag1 N1 103.73(13) 4_566 3_656 ?
N1 Ag1 N1 110.21(13) 4_566 2_665 ?
N1 Ag1 N1 114.66(13) 3_656 2_665 ?
N1 Ag1 N1 114.66(13) 4_566 . ?
N1 Ag1 N1 110.21(13) 3_656 . ?
N1 Ag1 N1 103.73(13) 2_665 . ?
N2 Ag2 N2 106.00(13) . 2_655 ?
N2 Ag2 N8 112.58(10) . 8_655 ?
N2 Ag2 N8 111.94(10) 2_655 8_655 ?
N2 Ag2 N8 111.94(10) . 7_665 ?
N2 Ag2 N8 112.58(10) 2_655 7_665 ?
N8 Ag2 N8 101.98(15) 8_655 7_665 ?
O2 Cl2 O2 108.1(3) 4_566 3_556 ?
O2 Cl2 O2 108.0(4) 4_566 2_565 ?
O2 Cl2 O2 112.4(5) 3_556 2_565 ?
O2 Cl2 O2 112.4(5) 4_566 . ?
O2 Cl2 O2 108.0(4) 3_556 . ?
O2 Cl2 O2 108.1(3) 2_565 . ?
N3 C3 C4 108.1(2) . 5_666 ?
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
C1 N1 1.147(3) . ?
C1 N3 1.310(3) . ?
C2 N2 1.138(4) . ?
C2 N4 1.315(4) . ?
C4 N3 1.471(3) . ?
C4 C3 1.511(4) 5_666 ?
C5 N4 1.472(3) . ?
C5 C7 1.511(4) . ?
C6 N4 1.473(4) . ?
C6 C8 1.501(4) . ?
C7 N6 1.471(4) . ?
C8 N6 1.472(3) . ?
C10 N8 1.137(4) . ?
C10 N6 1.319(3) . ?
N1 Ag1 2.269(2) . ?
N2 Ag2 2.269(2) . ?
N3 C3 1.471(3) . ?
N8 Ag2 2.283(2) 7_566 ?
O1 Cl1 1.418(3) . ?
O3 Cl1 1.417(3) . ?
Cl2 O2 1.400(4) 4_566 ?
Cl2 O2 1.400(4) 3_556 ?
Cl2 O2 1.400(4) 2_565 ?
Cl2 O2 1.400(4) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0018 0.9986 -0.0059 -0.1662 -0.0103 -0.0298
1.0012 -1.0010 -0.0037 0.0103 -0.1633 -0.0438
-1.0012 1.0010 0.0037 -0.0103 0.1633 0.0438
-1.0018 -0.9986 0.0059 0.1662 0.0103 0.0298
-1.0050 0.9998 -1.0965 -0.0265 0.1356 0.1436
0.9980 0.9974 -1.1061 -0.1824 -0.0380 0.0700
0.9974 -1.0022 -1.1039 -0.0058 -0.1910 0.0560
-4.3212 -3.9981 -3.9759 0.6292 -0.0337 0.4932
-0.0034 -0.0011 -1.0002 -0.0147 -0.0252 0.0907
-3.9899 -3.9889 5.0243 0.7382 0.1671 -0.3344
0.0034 0.0011 1.0002 0.0147 0.0252 -0.0907
3.0210 -1.9979 4.9888 0.0163 -0.2874 -0.5781
5.0225 4.9971 3.9715 -0.7720 0.0495 -0.5120
-0.9838 2.0061 5.0035 -0.0251 0.3659 -0.4029
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.distance
_topol_link.type
N2 Ag2 1 0 0 0 1 0 0 0 2.269 V
O3 Cl1 1 0 0 0 1 0 0 0 1.417 V
H3A C3 1 0 0 0 1 0 0 0 1.027 V
C2 N4 1 0 0 0 1 0 0 0 1.314 V
H7B C7 1 0 0 0 1 0 0 0 0.971 V
O2 Cl2 1 0 0 0 1 0 0 0 1.399 V
C1 N3 1 0 0 0 1 0 0 0 1.310 V
C10 N6 1 0 0 0 1 0 0 0 1.319 V
C10 N8 1 0 0 0 1 0 0 0 1.137 V
H4A C4 1 0 0 0 1 0 0 0 0.939 V
O1 Cl1 1 0 0 0 1 0 0 0 1.418 V
C6 C8 1 0 0 0 1 0 0 0 1.501 V
H3B C3 1 0 0 0 1 0 0 0 1.031 V
C3 N3 1 0 0 0 1 0 0 0 1.471 V
H5A C5 1 0 0 0 1 0 0 0 0.970 V
H8B C8 1 0 0 0 1 0 0 0 0.970 V
C1 N1 1 0 0 0 1 0 0 0 1.147 V
C4 N3 1 0 0 0 1 0 0 0 1.471 V
H7A C7 1 0 0 0 1 0 0 0 0.970 V
H5B C5 1 0 0 0 1 0 0 0 0.970 V
N8 Ag2 1 0 0 0 7 0 1 1 2.283 V
C5 C7 1 0 0 0 1 0 0 0 1.511 V
C8 N6 1 0 0 0 1 0 0 0 1.472 V
H6B C6 1 0 0 0 1 0 0 0 0.970 V
C4 C3 1 0 0 0 5 1 1 1 1.512 V
C2 N2 1 0 0 0 1 0 0 0 1.138 V
H8A C8 1 0 0 0 1 0 0 0 0.970 V
N1 Ag1 1 0 0 0 1 0 0 0 2.269 V
H6A C6 1 0 0 0 1 0 0 0 0.970 V
C6 N4 1 0 0 0 1 0 0 0 1.473 V
C5 N4 1 0 0 0 1 0 0 0 1.472 V
C7 N6 1 0 0 0 1 0 0 0 1.471 V
H4B C4 1 0 0 0 1 0 0 0 1.002 V
