#------------------------------------------------------------------------------
#$Date: 2020-07-22 04:35:53 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240914.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_7240914
loop_
_publ_author_name
'Uriel Rubio, Santiago'
'González, Lucía'
'Graus, Sara'
'Tejedor, Rosa María'
'Chantapally, Anjana'
'Serrano, Jose Luis'
_publ_section_title
;
 The combination of halogen and hydrogen bonding: a versatile tool in
 coordination chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00832J
_journal_year                    2020
_chemical_formula_sum            'C24 H18 Ag I2 N5 O5'
_chemical_formula_weight         818.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Jul 24 12:36:11 2013'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_audit_update_record
;
2015-09-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.591(4)
_cell_angle_beta                 110.075(5)
_cell_angle_gamma                94.437(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3872(5)
_cell_length_b                   11.4744(4)
_cell_length_c                   13.2529(6)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    291.88(10)
_cell_measurement_theta_max      28.0000
_cell_measurement_theta_min      1.8940
_cell_volume                     1251.66(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SHELXTl Bruker-97'
_computing_publication_material  'SHELXTl Bruker-97'
_computing_structure_refinement  'SHELXTl Bruker-97'
_computing_structure_solution    'SHELXTl Bruker-97'
_diffrn_ambient_temperature      291.88(10)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   99.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   59.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -38.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  105.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   56.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -38.0000  120.0000 108

#__ type_ start__ end____ width___ exp.time_
  5 omega   54.00   90.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767 -127.0000   27.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   96.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767   38.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00  106.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000 -120.0000 33

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0550586000
_diffrn_orient_matrix_UB_12      -0.0016972000
_diffrn_orient_matrix_UB_13      -0.0257880000
_diffrn_orient_matrix_UB_21      -0.0609489000
_diffrn_orient_matrix_UB_22      -0.0209614000
_diffrn_orient_matrix_UB_23      -0.0550134000
_diffrn_orient_matrix_UB_31      -0.0013358000
_diffrn_orient_matrix_UB_32      0.0627890000
_diffrn_orient_matrix_UB_33      0.0034706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8687
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4616
_reflns_number_total             5123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00832j2.cif
_cod_data_source_block           xcalibur_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 
;
_cod_original_cell_volume        1251.65(10)
_cod_database_code               7240914
_cell_oxdiff_length_a            9.3872(5)
_cell_oxdiff_length_b            11.4744(4)
_cell_oxdiff_length_c            13.2529(6)
_cell_oxdiff_angle_alpha         107.591(4)
_cell_oxdiff_angle_beta          110.075(5)
_cell_oxdiff_angle_gamma         94.437(3)
_cell_oxdiff_volume              1251.65(9)
_cell_oxdiff_measurement_reflns_used 5128
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 0.46638(3) 0.75628(2) 0.69941(2) 0.01700(8) Uani 1 1 d . . .
I1 I 1.45918(3) 1.81445(2) 0.97886(2) 0.02065(8) Uani 1 1 d . . .
O1 O 1.1314(3) 1.2643(2) 1.0205(2) 0.0208(6) Uani 1 1 d . . .
N1 N 0.6123(4) 0.9372(3) 0.7735(2) 0.0145(7) Uani 1 1 d . . .
C1 C 0.5759(5) 1.0245(3) 0.7244(3) 0.0154(8) Uani 1 1 d . . .
H1 H 0.4787 1.0094 0.6666 0.018 Uiso 1 1 calc R . .
I2 I -0.21188(3) -0.34609(2) 0.65938(2) 0.01577(7) Uani 1 1 d . . .
O2 O 0.3093(4) 0.1670(3) 0.7287(3) 0.0334(8) Uani 1 1 d . . .
C2 C 0.6771(4) 1.1345(3) 0.7567(3) 0.0134(8) Uani 1 1 d . . .
H2 H 0.6472 1.1926 0.7217 0.016 Uiso 1 1 calc R . .
N2 N 0.9261(4) 1.2683(3) 0.8663(2) 0.0157(7) Uani 1 1 d . . .
HN2 H 0.8944 1.3111 0.8227 0.019 Uiso 1 1 calc R . .
O3 O 0.4433(3) 0.7439(3) 0.4757(2) 0.0318(7) Uani 1 1 d . . .
N3 N 0.3343(4) 0.5737(2) 0.6522(2) 0.0149(7) Uani 1 1 d . . .
C3 C 0.8246(5) 1.1591(3) 0.8419(3) 0.0138(8) Uani 1 1 d . . .
N4 N 0.1000(4) 0.2388(3) 0.6397(2) 0.0130(6) Uani 1 1 d . . .
HN4 H 0.0005 0.2249 0.6098 0.016 Uiso 1 1 calc R . .
O4 O 0.2299(3) 0.7781(2) 0.4967(2) 0.0257(7) Uani 1 1 d . . .
C4 C 0.8600(5) 1.0708(3) 0.8961(3) 0.0163(8) Uani 1 1 d . . .
H4 H 0.9548 1.0848 0.9561 0.020 Uiso 1 1 calc R . .
O5 O 0.2240(4) 0.6495(3) 0.3351(2) 0.0313(8) Uani 1 1 d . . .
N5 N 0.3005(4) 0.7247(3) 0.4361(3) 0.0184(7) Uani 1 1 d . . .
C5 C 0.7515(5) 0.9633(3) 0.8584(3) 0.0168(8) Uani 1 1 d . . .
H5 H 0.7764 0.9052 0.8942 0.020 Uiso 1 1 calc R . .
C6 C 1.0723(4) 1.3159(3) 0.9527(3) 0.0156(8) Uani 1 1 d . . .
C7 C 1.1548(5) 1.4373(3) 0.9593(3) 0.0150(8) Uani 1 1 d . . .
C8 C 1.0893(5) 1.5054(3) 0.8902(3) 0.0174(8) Uani 1 1 d . . .
H8 H 0.9870 1.4777 0.8381 0.021 Uiso 1 1 calc R . .
C9 C 1.1760(5) 1.6142(3) 0.8988(3) 0.0196(9) Uani 1 1 d . . .
H9 H 1.1319 1.6589 0.8522 0.023 Uiso 1 1 calc R . .
C10 C 1.3270(5) 1.6558(3) 0.9761(3) 0.0149(8) Uani 1 1 d . . .
C11 C 1.3927(5) 1.5929(3) 1.0499(3) 0.0225(9) Uani 1 1 d . . .
H11 H 1.4933 1.6232 1.1046 0.027 Uiso 1 1 calc R . .
C12 C 1.3053(5) 1.4844(3) 1.0402(3) 0.0203(9) Uani 1 1 d . . .
H12 H 1.3484 1.4419 1.0891 0.024 Uiso 1 1 calc R . .
C13 C 0.4090(5) 0.4804(3) 0.6654(3) 0.0179(8) Uani 1 1 d . . .
H13 H 0.5140 0.4928 0.6789 0.021 Uiso 1 1 calc R . .
C14 C 0.3385(5) 0.3675(3) 0.6600(3) 0.0162(8) Uani 1 1 d . . .
H14 H 0.3949 0.3055 0.6688 0.019 Uiso 1 1 calc R . .
C15 C 0.1821(4) 0.3473(3) 0.6414(3) 0.0132(8) Uani 1 1 d . . .
C16 C 0.1024(5) 0.4414(3) 0.6223(3) 0.0151(8) Uani 1 1 d . . .
H16 H -0.0035 0.4303 0.6053 0.018 Uiso 1 1 calc R . .
C17 C 0.1826(5) 0.5507(3) 0.6289(3) 0.0152(8) Uani 1 1 d . . .
H17 H 0.1278 0.6125 0.6163 0.018 Uiso 1 1 calc R . .
C18 C 0.1689(5) 0.1528(3) 0.6832(3) 0.0173(8) Uani 1 1 d . . .
C19 C 0.0655(5) 0.0412(3) 0.6747(3) 0.0156(8) Uani 1 1 d . . .
C20 C 0.1406(5) -0.0287(3) 0.7399(3) 0.0214(9) Uani 1 1 d . . .
H20 H 0.2456 -0.0022 0.7858 0.026 Uiso 1 1 calc R . .
C21 C 0.0588(5) -0.1370(3) 0.7363(3) 0.0206(9) Uani 1 1 d . . .
H21 H 0.1085 -0.1824 0.7804 0.025 Uiso 1 1 calc R . .
C22 C -0.0973(5) -0.1771(3) 0.6664(3) 0.0144(8) Uani 1 1 d . . .
C23 C -0.1743(5) -0.1093(3) 0.6013(3) 0.0159(8) Uani 1 1 d . . .
H23 H -0.2792 -0.1363 0.5551 0.019 Uiso 1 1 calc R . .
C24 C -0.0904(5) 0.0001(3) 0.6067(3) 0.0151(8) Uani 1 1 d . . .
H24 H -0.1407 0.0462 0.5636 0.018 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
N1 Ag1 N3 170.85(10) . . ?
C5 N1 C1 117.2(3) . . ?
C5 N1 Ag1 121.9(2) . . ?
C1 N1 Ag1 120.2(2) . . ?
N1 C1 C2 122.5(3) . . ?
C1 C2 C3 120.1(3) . . ?
C6 N2 C3 127.5(3) . . ?
C17 N3 C13 116.4(3) . . ?
C17 N3 Ag1 123.4(2) . . ?
C13 N3 Ag1 119.2(3) . . ?
N2 C3 C2 117.8(3) . . ?
N2 C3 C4 124.9(3) . . ?
C2 C3 C4 117.3(3) . . ?
C18 N4 C15 124.1(3) . . ?
C5 C4 C3 118.6(3) . . ?
O3 N5 O4 120.3(3) . . ?
O3 N5 O5 120.1(4) . . ?
O4 N5 O5 119.6(4) . . ?
N1 C5 C4 124.1(3) . . ?
O1 C6 N2 123.0(3) . . ?
O1 C6 C7 121.4(3) . . ?
N2 C6 C7 115.6(3) . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 C6 117.5(3) . . ?
C8 C7 C6 124.2(3) . . ?
C9 C8 C7 120.3(4) . . ?
C10 C9 C8 120.0(3) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 I1 118.9(3) . . ?
C11 C10 I1 120.4(3) . . ?
C12 C11 C10 118.6(4) . . ?
C11 C12 C7 121.8(3) . . ?
N3 C13 C14 123.7(4) . . ?
C13 C14 C15 119.2(3) . . ?
C14 C15 C16 117.4(3) . . ?
C14 C15 N4 124.3(3) . . ?
C16 C15 N4 118.3(3) . . ?
C17 C16 C15 119.1(4) . . ?
N3 C17 C16 124.2(3) . . ?
O2 C18 N4 121.8(3) . . ?
O2 C18 C19 120.3(3) . . ?
N4 C18 C19 117.9(3) . . ?
C24 C19 C20 119.0(3) . . ?
C24 C19 C18 126.3(3) . . ?
C20 C19 C18 114.7(3) . . ?
C21 C20 C19 120.4(4) . . ?
C22 C21 C20 119.6(3) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 I2 117.6(3) . . ?
C23 C22 I2 121.3(3) . . ?
C22 C23 C24 118.6(4) . . ?
C19 C24 C23 121.4(3) . . ?
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 N1 2.134(3) . ?
Ag1 N3 2.142(3) . ?
I1 C10 2.105(4) . ?
O1 C6 1.223(4) . ?
N1 C5 1.338(5) . ?
N1 C1 1.356(4) . ?
C1 C2 1.374(5) . ?
I2 C22 2.104(3) . ?
O2 C18 1.220(5) . ?
C2 C3 1.394(5) . ?
N2 C6 1.386(5) . ?
N2 C3 1.393(4) . ?
O3 N5 1.234(4) . ?
N3 C17 1.335(5) . ?
N3 C13 1.347(5) . ?
C3 C4 1.408(5) . ?
N4 C18 1.382(5) . ?
N4 C15 1.404(4) . ?
O4 N5 1.262(4) . ?
C4 C5 1.375(5) . ?
O5 N5 1.264(4) . ?
C6 C7 1.504(5) . ?
C7 C12 1.389(5) . ?
C7 C8 1.396(5) . ?
C8 C9 1.389(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.393(5) . ?
C11 C12 1.382(5) . ?
C13 C14 1.379(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.397(5) . ?
C16 C17 1.375(5) . ?
C18 C19 1.496(5) . ?
C19 C24 1.382(5) . ?
C19 C20 1.405(5) . ?
C20 C21 1.388(5) . ?
C21 C22 1.387(5) . ?
C22 C23 1.392(5) . ?
C23 C24 1.398(5) . ?
