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#$Date: 2020-10-13 04:28:47 +0300 (Tue, 13 Oct 2020) $
#$Revision: 258321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241389.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_7241389
loop_
_publ_author_name
'Roca, Suncica'
'Hok, Lucija'
'Vianello, Robert'
'Borovina, Mladen'
'Đaković, Marijana'
'Karanovic, Ljiljana'
'Vikic-Topic, Drazen'
'Popovic, Zora'
_publ_section_title
;
 The role of non-covalent intermolecular interactions on the diversity of
 crystal packing in the supramolecular dihalopyridine-silver(I) nitrate
 complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01257B
_journal_year                    2020
_chemical_formula_moiety         'C10 H6 Ag Br4 N3 O3'
_chemical_formula_sum            'C10 H6 Ag Br4 N3 O3'
_chemical_formula_weight         643.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-03 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.3089(8)
_cell_length_b                   19.3089(8)
_cell_length_c                   17.5217(12)
_cell_measurement_reflns_used    8361
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.8841
_cell_measurement_theta_min      4.4669
_cell_volume                     6532.7(6)
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26830
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         4.505
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    11.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_description       block
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00138(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0306
_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)+(0.0292P)²+6.3206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1211
_reflns_number_total             1668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01257b2.cif
_cod_data_source_block           4br2_5
_cod_original_cell_volume        6532.7(7)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7241389
_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.
;
_shelx_estimated_absorpt_t_max   0.096
_shelx_estimated_absorpt_t_min   0.058
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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
Ag1 Ag 0.17090(2) 0.42090(2) 0.125000 0.04493(19) Uani 1 2 d S T P . .
Br1 Br 0.03975(3) 0.34859(3) 0.02662(3) 0.0537(2) Uani 1 1 d . . . . .
Br2 Br -0.04988(3) 0.62924(3) 0.19924(3) 0.0573(2) Uani 1 1 d . . . . .
N1 N 0.05818(18) 0.46314(17) 0.11609(19) 0.0314(8) Uani 1 1 d . . . . .
N2 N 0.250000 0.4977(3) 0.000000 0.0491(14) Uani 1 2 d S T P . .
O1 O 0.250000 0.4342(3) 0.000000 0.0707(16) Uani 1 2 d S T P . .
O2 O 0.2898(3) 0.5273(2) -0.0433(3) 0.1032(17) Uani 1 1 d . . . . .
C1 C 0.0093(2) 0.4290(2) 0.0789(2) 0.0342(10) Uani 1 1 d . . . . .
C2 C -0.0582(2) 0.4500(3) 0.0733(3) 0.0516(14) Uani 1 1 d . . . . .
H2 H -0.090060 0.424866 0.044620 0.062 Uiso 1 1 calc R . . . .
C3 C -0.0778(3) 0.5093(3) 0.1113(3) 0.0513(13) Uani 1 1 d . . . . .
H3 H -0.123418 0.524694 0.110460 0.062 Uiso 1 1 calc R . . . .
C4 C -0.0281(2) 0.5447(2) 0.1499(2) 0.0377(11) Uani 1 1 d . . . . .
C5 C 0.0391(2) 0.5213(2) 0.1518(2) 0.0337(10) Uani 1 1 d . . . . .
H5 H 0.072097 0.546663 0.178504 0.040 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
Br1 Ag1 Br1 68.80(2) . 15_444 ?
N1 Ag1 Br1 84.85(9) 15_444 . ?
N1 Ag1 Br1 53.71(8) 15_444 15_444 ?
N1 Ag1 Br1 53.71(8) . . ?
N1 Ag1 Br1 84.85(9) . 15_444 ?
N1 Ag1 N1 131.21(17) 15_444 . ?
N1 Ag1 O1 86.82(13) 15_444 . ?
N1 Ag1 O1 116.35(9) 15_444 12_454 ?
N1 Ag1 O1 86.82(13) . 12_454 ?
N1 Ag1 O1 116.35(9) . . ?
N1 Ag1 O2 131.96(13) . 12_454 ?
N1 Ag1 O2 87.69(14) 15_444 12_454 ?
N1 Ag1 O2 131.96(13) 15_444 5 ?
N1 Ag1 O2 87.69(14) . 5 ?
O1 Ag1 Br1 92.86(4) 12_454 15_444 ?
O1 Ag1 Br1 92.86(4) . . ?
O1 Ag1 Br1 136.56(10) . 15_444 ?
O1 Ag1 Br1 136.56(10) 12_454 . ?
O1 Ag1 O1 123.91(16) 12_454 . ?
O2 Ag1 Br1 105.30(12) 5 . ?
O2 Ag1 Br1 172.35(12) 12_454 . ?
O2 Ag1 Br1 172.35(12) 5 15_444 ?
O2 Ag1 Br1 105.30(12) 12_454 15_444 ?
O2 Ag1 O1 88.39(11) 12_454 . ?
O2 Ag1 O1 46.61(13) 12_454 12_454 ?
O2 Ag1 O1 46.61(13) 5 . ?
O2 Ag1 O1 88.39(11) 5 12_454 ?
O2 Ag1 O2 81.0(2) 12_454 5 ?
Ag1 Br1 Br2 166.601(19) . 4_454 ?
Ag1 Br1 Br2 101.525(16) . 11_544 ?
Br2 Br1 Br2 91.45(2) 4_454 11_544 ?
C1 Br1 Ag1 69.27(13) . . ?
C1 Br1 Br2 97.61(13) . 4_454 ?
C1 Br1 Br2 170.48(13) . 11_544 ?
C1 N1 Ag1 121.7(3) . . ?
C1 N1 C5 116.9(3) . . ?
C5 N1 Ag1 121.4(3) . . ?
O2 N2 O1 117.9(3) . . ?
O2 N2 O1 117.9(3) 5 . ?
O2 N2 O2 124.2(7) 5 . ?
N2 O1 Ag1 95.48(10) . . ?
N1 C1 Br1 115.2(3) . . ?
N1 C1 C2 124.6(4) . . ?
C2 C1 Br1 120.2(3) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 Br2 120.3(3) . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 Br2 118.7(3) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
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 Br1 3.3664(7) 15_444 ?
Ag1 Br1 3.3664(7) . ?
Ag1 N1 2.329(3) 15_444 ?
Ag1 N1 2.329(3) . ?
Ag1 O1 2.6825(5) 12_454 ?
Ag1 O1 2.6825(6) . ?
Ag1 O2 2.616(5) 5 ?
Ag1 O2 2.616(5) 12_454 ?
Br1 Br2 3.5360(7) 11_544 ?
Br1 Br2 3.5113(7) 4_454 ?
Br1 C1 1.896(4) . ?
Br2 C4 1.895(4) . ?
N1 C1 1.323(5) . ?
N1 C5 1.338(5) . ?
N2 O1 1.226(7) . ?
N2 O2 1.222(5) . ?
N2 O2 1.222(5) 5 ?
C1 C2 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(6) . ?
C4 C5 1.374(6) . ?
C5 H5 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Br2 0.93 2.99 3.819(5) 148.5 4_454 yes
C3 H3 O2 0.93 2.57 3.313(7) 137.2 32_455 yes
C5 H5 O1 0.93 2.66 3.314(6) 128.1 12_454 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 Br1 C1 N1 3.3(3) . . . . ?
Ag1 Br1 C1 C2 -179.9(5) . . . . ?
Ag1 N1 C1 Br1 -5.3(4) . . . . ?
Ag1 N1 C1 C2 178.1(4) . . . . ?
Ag1 N1 C5 C4 -176.6(3) . . . . ?
Br1 C1 C2 C3 -179.0(4) . . . . ?
Br2 Br1 C1 N1 -179.5(3) 4_454 . . . ?
Br2 Br1 C1 C2 -2.7(4) 4_454 . . . ?
Br2 C4 C5 N1 -177.9(3) . . . . ?
N1 C1 C2 C3 -2.6(8) . . . . ?
O2 N2 O1 Ag1 -10.4(3) 5 . . . ?
O2 N2 O1 Ag1 169.6(3) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C2 C3 C4 Br2 176.8(4) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C4 C5 N1 -0.3(7) . . . . ?
C5 N1 C1 Br1 178.1(3) . . . . ?
C5 N1 C1 C2 1.4(7) . . . . ?
