#------------------------------------------------------------------------------
#$Date: 2020-10-13 04:28:47 +0300 (Tue, 13 Oct 2020) $
#$Revision: 258321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241388.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_7241388
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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 103.852(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3416(4)
_cell_length_b                   20.5345(12)
_cell_length_c                   9.6839(6)
_cell_measurement_reflns_used    5846
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.5860
_cell_measurement_theta_min      3.6980
_cell_volume                     1610.52(16)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  68.00   1.00   15.00    --   28.65  77.00-120.00   72
  2  ω    -31.00  -1.00   1.00   15.00    --   28.65 132.00  40.00   30
  3  ω    -44.00  52.00   1.00   15.00    --   28.65 -37.00 -60.00   96
  4  ω      1.00  92.00   1.00   15.00    --   28.65-131.00 -49.00   91
  5  ω    -40.00  94.00   1.00   15.00    --   28.65   0.00   0.00  134
  6  ω     -3.00  61.00   1.00   15.00    --   28.65  77.00 120.00   64
  7  ω     -2.00 101.00   1.00   15.00    --   28.65  77.00 -30.00  103
  8  ω     -4.00  94.00   1.00   15.00    --   28.65  37.00 120.00   98
  9  ω    -86.00 -35.00   1.00   15.00    --  -31.31 -77.00-180.00   51
 10  ω   -114.00 -55.00   1.00   15.00    --  -31.31 179.00 -30.00   59
 11  ω    -64.00  41.00   1.00   15.00    --  -31.31  77.00-180.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0101172000
_diffrn_orient_matrix_UB_12      0.0011325000
_diffrn_orient_matrix_UB_13      0.0706557000
_diffrn_orient_matrix_UB_21      -0.0852234000
_diffrn_orient_matrix_UB_22      -0.0070052000
_diffrn_orient_matrix_UB_23      -0.0254310000
_diffrn_orient_matrix_UB_31      0.0172726000
_diffrn_orient_matrix_UB_32      -0.0338053000
_diffrn_orient_matrix_UB_33      0.0075703000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.514
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    2.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.916
_exptl_crystal_size_mid          0.664
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0472(12)
_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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0350
_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)+(0.0486P)²+1.6891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2648
_reflns_number_total             3152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01257b2.cif
_cod_data_source_block           5_Br2_6
_cod_database_code               7241388
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H6 Ag Br4 N3 O3'
_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   0.181
_shelx_estimated_absorpt_t_min   0.035
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C9(H9), C7(H7), C3(H3), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.897
_oxdiff_exptl_absorpt_empirical_full_min 0.480
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.50017(5) 0.61633(2) 0.25018(4) 0.05640(18) Uani 1 1 d . . . . .
Br1 Br 0.84878(6) 0.56451(3) 0.51426(6) 0.0545(2) Uani 1 1 d . . . . .
Br4 Br 0.54066(8) 0.77015(3) 0.35857(6) 0.0625(2) Uani 1 1 d . . . . .
Br3 Br 0.82094(8) 0.58053(3) 0.10581(6) 0.0593(2) Uani 1 1 d . . . . .
Br2 Br 0.20474(7) 0.63192(4) 0.41070(8) 0.0814(3) Uani 1 1 d . . . . .
N2 N 0.7088(5) 0.68570(19) 0.2271(4) 0.0400(9) Uani 1 1 d . . . . .
N1 N 0.5218(4) 0.59065(19) 0.4895(4) 0.0376(8) Uani 1 1 d . . . . .
O1 O 0.3277(6) 0.5626(2) 0.0538(5) 0.0768(13) Uani 1 1 d . . . . .
C1 C 0.6550(5) 0.5666(2) 0.5806(5) 0.0365(10) Uani 1 1 d . . . . .
O3 O 0.1309(6) 0.5939(3) -0.1170(4) 0.0846(15) Uani 1 1 d . . . . .
C10 C 0.7150(6) 0.7464(2) 0.2767(5) 0.0445(11) Uani 1 1 d . . . . .
N3 N 0.2404(6) 0.6066(3) -0.0132(4) 0.0519(11) Uani 1 1 d . . . . .
O2 O 0.2737(6) 0.6626(2) 0.0288(6) 0.0877(14) Uani 1 1 d . . . . .
C5 C 0.3869(6) 0.5951(2) 0.5381(5) 0.0431(11) Uani 1 1 d . . . . .
C4 C 0.3729(7) 0.5742(3) 0.6697(5) 0.0492(12) Uani 1 1 d . . . . .
H4 H 0.273391 0.576648 0.696894 0.059 Uiso 1 1 calc R . . . .
C2 C 0.6574(6) 0.5451(2) 0.7144(5) 0.0468(12) Uani 1 1 d . . . . .
H2 H 0.752783 0.527903 0.773346 0.056 Uiso 1 1 calc R . . . .
C6 C 0.8306(6) 0.6680(3) 0.1674(5) 0.0459(11) Uani 1 1 d . . . . .
C9 C 0.8369(7) 0.7898(3) 0.2700(6) 0.0571(14) Uani 1 1 d . . . . .
H9 H 0.838315 0.831334 0.308553 0.069 Uiso 1 1 calc R . . . .
C7 C 0.9533(7) 0.7085(3) 0.1508(5) 0.0551(14) Uani 1 1 d . . . . .
H7 H 1.032812 0.694753 0.104308 0.066 Uiso 1 1 calc R . . . .
C3 C 0.5126(7) 0.5499(3) 0.7586(5) 0.0498(12) Uani 1 1 d . . . . .
H3 H 0.509884 0.536358 0.849645 0.060 Uiso 1 1 calc R . . . .
C8 C 0.9560(8) 0.7703(3) 0.2051(7) 0.0628(15) Uani 1 1 d . . . . .
H8 H 1.039722 0.798905 0.197300 0.075 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -9 -13 0.2860
-10 -7 9 0.1756
-10 1 9 0.1584
10 -2 -9 0.2294
-9 16 0 0.2589
2 16 -11 0.4874
-4 22 8 0.4300
-3 -11 13 0.2038
-11 1 0 0.1377
-2 -29 1 0.3962
1 29 -1 0.4000
11 -3 0 0.0764
-11 -1 0 0.1394
2 -28 -2 0.4179
1 -11 12 0.2172
4 -8 -13 0.2541
-2 28 0 0.3980
-12 2 4 0.1467
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
Br4 Ag1 Br1 93.081(18) . . ?
Br4 Ag1 Br3 107.862(19) . . ?
Br3 Ag1 Br1 68.871(16) . . ?
Br2 Ag1 Br1 105.739(18) . . ?
Br2 Ag1 Br4 77.59(2) . . ?
Br2 Ag1 Br3 172.21(2) . . ?
N2 Ag1 Br1 75.36(9) . . ?
N2 Ag1 Br4 54.52(10) . . ?
N2 Ag1 Br3 53.34(10) . . ?
N2 Ag1 Br2 131.88(10) . . ?
N2 Ag1 N1 110.79(12) . . ?
N2 Ag1 O1 122.63(15) . . ?
N2 Ag1 O2 96.18(14) . . ?
N1 Ag1 Br1 50.42(9) . . ?
N1 Ag1 Br4 85.61(10) . . ?
N1 Ag1 Br3 118.62(9) . . ?
N1 Ag1 Br2 55.43(9) . . ?
N1 Ag1 O1 125.36(15) . . ?
N1 Ag1 O2 138.33(14) . . ?
O1 Ag1 Br1 132.52(10) . . ?
O1 Ag1 Br4 133.98(10) . . ?
O1 Ag1 Br3 87.43(13) . . ?
O1 Ag1 Br2 92.64(13) . . ?
O1 Ag1 O2 48.95(15) . . ?
O2 Ag1 Br1 170.59(11) . . ?
O2 Ag1 Br4 85.07(11) . . ?
O2 Ag1 Br3 102.89(11) . . ?
O2 Ag1 Br2 82.90(11) . . ?
Ag1 Br1 Br1 127.95(2) . 3_766 ?
Ag1 Br1 Br2 105.683(18) . 1_655 ?
Br2 Br1 Br1 68.66(2) 1_655 3_766 ?
C1 Br1 Ag1 67.38(13) . . ?
C1 Br1 Br1 134.22(14) . 3_766 ?
C1 Br1 Br2 156.15(13) . 1_655 ?
Ag1 Br4 O2 121.04(8) . 4_576 ?
C10 Br4 Ag1 69.53(15) . . ?
C10 Br4 O2 169.07(17) . 4_576 ?
Ag1 Br3 O1 97.86(9) . 3_665 ?
C6 Br3 Ag1 68.95(16) . . ?
C6 Br3 O1 161.02(17) . 3_665 ?
C5 Br2 Ag1 71.61(14) . . ?
C10 N2 Ag1 120.6(3) . . ?
C10 N2 C6 116.3(4) . . ?
C6 N2 Ag1 123.0(3) . . ?
C1 N1 Ag1 126.2(3) . . ?
C5 N1 Ag1 117.8(3) . . ?
C5 N1 C1 115.8(4) . . ?
N3 O1 Ag1 104.4(4) . . ?
N1 C1 Br1 115.5(3) . . ?
N1 C1 C2 124.5(4) . . ?
C2 C1 Br1 120.0(4) . . ?
N2 C10 Br4 115.3(4) . . ?
N2 C10 C9 123.9(5) . . ?
C9 C10 Br4 120.8(4) . . ?
O3 N3 O1 120.4(5) . . ?
O3 N3 O2 122.8(5) . . ?
O2 N3 O1 116.8(5) . . ?
N3 O2 Ag1 89.6(3) . . ?
N1 C5 Br2 114.8(3) . . ?
N1 C5 C4 125.2(5) . . ?
C4 C5 Br2 120.0(4) . . ?
C3 C4 C5 116.6(5) . . ?
C1 C2 C3 117.2(5) . . ?
N2 C6 Br3 114.7(4) . . ?
N2 C6 C7 123.9(5) . . ?
C7 C6 Br3 121.4(4) . . ?
C8 C9 C10 117.7(5) . . ?
C6 C7 C8 117.7(5) . . ?
C4 C3 C2 120.6(5) . . ?
C9 C8 C7 120.3(5) . . ?
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 3.5451(7) . ?
Ag1 Br4 3.3201(7) . ?
Ag1 Br3 3.3832(7) . ?
Ag1 Br2 3.2289(8) . ?
Ag1 N2 2.301(4) . ?
Ag1 N1 2.342(4) . ?
Ag1 O1 2.365(4) . ?
Ag1 O2 2.670(5) . ?
Br1 Br1 3.7139(11) 3_766 ?
Br1 Br2 3.6283(8) 1_655 ?
Br1 C1 1.877(5) . ?
Br4 C10 1.879(5) . ?
Br4 O2 3.367(5) 4_576 ?
Br3 O1 3.412(4) 3_665 ?
Br3 C6 1.888(5) . ?
Br2 C5 1.873(5) . ?
N2 C10 1.333(6) . ?
N2 C6 1.334(6) . ?
N1 C1 1.337(6) . ?
N1 C5 1.322(6) . ?
O1 N3 1.242(6) . ?
C1 C2 1.365(6) . ?
O3 N3 1.213(6) . ?
C10 C9 1.366(8) . ?
N3 O2 1.229(7) . ?
C5 C4 1.376(7) . ?
C4 C3 1.367(7) . ?
C2 C3 1.378(7) . ?
C6 C7 1.358(8) . ?
C9 C8 1.357(9) . ?
C7 C8 1.372(8) . ?
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
C4 H4 O3 0.93 2.41 3.240(7) 148.5 1_556 yes
C2 H2 O1 0.93 2.69 3.131(6) 109.8 3_666 yes
C7 H7 O2 0.93 2.39 3.307(7) 168.8 1_655 yes
C3 H3 O1 0.93 2.50 3.041(6) 117.6 3_666 yes
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
0.9624 -8.9695 -13.0332 -0.9408 0.3123 0.2212
-10.1182 -6.9044 9.1247 0.7393 0.6786 0.1277
-10.1142 1.1286 9.1331 0.7489 0.6218 -0.1437
10.1137 -2.1328 -9.1342 -0.7501 -0.6147 0.1776
-9.1250 16.2318 0.1287 0.1198 0.6607 -0.7054
1.9971 16.1021 -11.0175 -0.7804 -0.0028 -0.5932
-4.0186 22.1116 8.0798 0.6366 -0.0179 -0.7557
-3.0020 -11.0763 13.0370 0.9390 0.0019 0.4213
-11.1621 1.2066 0.1377 0.1240 0.9393 -0.2325
-2.0405 -29.0896 0.9951 0.0580 0.3524 0.9557
1.0257 29.1080 -0.9827 -0.0468 -0.2663 -0.9737
11.1611 -3.2149 -0.1398 -0.1264 -0.9251 0.3004
-11.1631 -0.8016 0.1356 0.1216 0.9535 -0.1647
2.0081 -28.1392 -2.0561 -0.1975 0.0783 0.9704
1.0534 -11.1433 11.9864 0.8236 -0.3165 0.4856
4.0073 -8.0206 -13.0694 -0.9731 0.0470 0.2414
-2.0155 28.1525 0.0544 0.0561 -0.0268 -0.9861
-12.1617 2.2027 4.1547 0.4191 0.9154 -0.2531
