#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/23/7202340.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_7202340
loop_
_publ_author_name
'Chandran, Sreekanth K.'
'Thakuria, Ranjit'
'Nangia, Ashwini'
_publ_section_title
;
 Silver(I) complexes of N-4-halophenyl-N′-4-pyridyl ureas.
 Isostructurality, urea⋯nitrate hydrogen bonding, and
 Ag⋯halogen interaction
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1891
_journal_paper_doi               10.1039/b810549a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         '(C24 H20 Ag Br2 N6 O2), (C2 H3 N), (N O3)'
_chemical_formula_sum            'C26 H23 Ag Br2 N8 O5'
_chemical_formula_weight         795.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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_method           SHELXL-97
_cell_angle_alpha                84.5970(10)
_cell_angle_beta                 79.3760(10)
_cell_angle_gamma                71.7090(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5477(5)
_cell_length_b                   12.3303(6)
_cell_length_c                   12.8922(7)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.28
_cell_volume                     1415.29(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14663
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_T_max  0.5339
_exptl_absorpt_correction_T_min  0.3012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+0.5189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                5186
_reflns_number_total             5522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B810549A.txt
_cod_data_source_block           2_bromo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7202340
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 0.731161(16) 0.696236(12) 0.674182(11) 0.02160(5) Uani 1 1 d . . .
Br1 Br 0.98555(2) 1.266846(16) 1.493687(15) 0.02226(6) Uani 1 1 d . . .
Br2 Br 0.51431(2) 0.146764(18) -0.175439(17) 0.03056(6) Uani 1 1 d . . .
C1 C 0.9930(2) 1.15425(16) 1.39942(15) 0.0191(4) Uani 1 1 d . . .
C2 C 0.8903(2) 1.18173(16) 1.33054(15) 0.0208(4) Uani 1 1 d . . .
H2A H 0.8193 1.2535 1.3313 0.025 Uiso 1 1 calc R . .
C3 C 0.8939(2) 1.10150(16) 1.26034(15) 0.0209(4) Uani 1 1 d . . .
H3 H 0.8248 1.1193 1.2143 0.025 Uiso 1 1 calc R . .
C4 C 1.0013(2) 0.99449(16) 1.25909(15) 0.0186(4) Uani 1 1 d . . .
C5 C 1.1027(2) 0.96850(16) 1.32944(15) 0.0202(4) Uani 1 1 d . . .
H5A H 1.1739 0.8969 1.3291 0.024 Uiso 1 1 calc R . .
C6 C 1.0988(2) 1.04820(17) 1.40012(15) 0.0208(4) Uani 1 1 d . . .
H6A H 1.1666 1.0303 1.4472 0.025 Uiso 1 1 calc R . .
C7 C 0.9377(2) 0.91842(16) 1.10729(15) 0.0202(4) Uani 1 1 d . . .
C8 C 0.9198(2) 0.79411(16) 0.97356(15) 0.0193(4) Uani 1 1 d . . .
C9 C 0.7951(2) 0.86753(16) 0.93507(16) 0.0212(4) Uani 1 1 d . . .
H9 H 0.7445 0.9378 0.9651 0.025 Uiso 1 1 calc R . .
C10 C 0.7477(2) 0.83450(17) 0.85165(15) 0.0211(4) Uani 1 1 d . . .
H10 H 0.6642 0.8843 0.8268 0.025 Uiso 1 1 calc R . .
C11 C 0.9360(2) 0.66380(16) 0.84156(15) 0.0215(4) Uani 1 1 d . . .
H11 H 0.9850 0.5943 0.8097 0.026 Uiso 1 1 calc R . .
C12 C 0.9901(2) 0.68961(16) 0.92449(15) 0.0211(4) Uani 1 1 d . . .
H12 H 1.0733 0.6379 0.9481 0.025 Uiso 1 1 calc R . .
C13 C 0.4990(2) 0.69931(17) 0.53618(16) 0.0215(4) Uani 1 1 d . . .
C14 C 0.4395(2) 0.67099(16) 0.45698(15) 0.0211(4) Uani 1 1 d . . .
H14 H 0.3386 0.7038 0.4530 0.025 Uiso 1 1 calc R . .
C15 C 0.5315(2) 0.59262(15) 0.38230(15) 0.0182(4) Uani 1 1 d . . .
C16 C 0.6833(2) 0.54967(16) 0.39044(15) 0.0206(4) Uani 1 1 d . . .
H16 H 0.7496 0.4996 0.3412 0.025 Uiso 1 1 calc R . .
C17 C 0.7332(2) 0.58256(16) 0.47233(15) 0.0209(4) Uani 1 1 d . . .
H17 H 0.8342 0.5527 0.4771 0.025 Uiso 1 1 calc R . .
C18 C 0.5324(2) 0.47705(16) 0.23464(15) 0.0185(4) Uani 1 1 d . . .
C19 C 0.4638(2) 0.39564(15) 0.08934(14) 0.0174(4) Uani 1 1 d . . .
C20 C 0.3552(2) 0.41754(16) 0.02460(15) 0.0188(4) Uani 1 1 d . . .
H20 H 0.2721 0.4821 0.0349 0.023 Uiso 1 1 calc R . .
C21 C 0.3690(2) 0.34480(16) -0.05481(15) 0.0201(4) Uani 1 1 d . . .
H21 H 0.2960 0.3595 -0.0975 0.024 Uiso 1 1 calc R . .
C22 C 0.4941(2) 0.24969(16) -0.06913(15) 0.0207(4) Uani 1 1 d . . .
C23 C 0.6034(2) 0.22642(17) -0.00629(16) 0.0239(4) Uani 1 1 d . . .
H23 H 0.6867 0.1621 -0.0174 0.029 Uiso 1 1 calc R . .
C24 C 0.5885(2) 0.29947(16) 0.07348(16) 0.0225(4) Uani 1 1 d . . .
H24 H 0.6617 0.2842 0.1161 0.027 Uiso 1 1 calc R . .
C25 C 0.4316(3) 0.00957(19) 0.64122(17) 0.0293(5) Uani 1 1 d . . .
C26 C 0.3091(3) 0.11196(19) 0.62623(19) 0.0337(5) Uani 1 1 d . . .
H26A H 0.3261 0.1426 0.5554 0.051 Uiso 1 1 calc R . .
H26B H 0.3033 0.1678 0.6753 0.051 Uiso 1 1 calc R . .
H26C H 0.2170 0.0933 0.6381 0.051 Uiso 1 1 calc R . .
H1 H 1.073(3) 0.844(2) 1.2026(18) 0.025(6) Uiso 1 1 d . . .
H2 H 1.033(3) 0.763(2) 1.0812(18) 0.023(6) Uiso 1 1 d . . .
H5 H 0.370(3) 0.600(2) 0.305(2) 0.040(7) Uiso 1 1 d . . .
H6 H 0.364(2) 0.5202(18) 0.1718(16) 0.010(5) Uiso 1 1 d . . .
H13 H 0.437(2) 0.7537(17) 0.5866(16) 0.014(5) Uiso 1 1 d . . .
N1 N 1.01308(19) 0.90850(14) 1.19067(13) 0.0211(3) Uani 1 1 d . . .
N2 N 0.97768(19) 0.81639(14) 1.05717(13) 0.0211(3) Uani 1 1 d . . .
N3 N 0.81535(18) 0.73423(14) 0.80408(12) 0.0203(3) Uani 1 1 d . . .
N4 N 0.64403(18) 0.65581(13) 0.54630(12) 0.0195(3) Uani 1 1 d . . .
N5 N 0.46656(18) 0.56398(14) 0.30572(13) 0.0200(3) Uani 1 1 d . . .
N6 N 0.43719(19) 0.47292(14) 0.16959(13) 0.0190(3) Uani 1 1 d . . .
N7 N 0.07371(19) 0.61044(13) 0.25768(13) 0.0235(4) Uani 1 1 d . . .
N8 N 0.5276(2) -0.07063(18) 0.65140(17) 0.0416(5) Uani 1 1 d . . .
O1 O 0.84792(16) 1.00578(12) 1.08074(11) 0.0276(3) Uani 1 1 d . . .
O2 O 0.65960(15) 0.41329(12) 0.23237(11) 0.0247(3) Uani 1 1 d . . .
O3 O 0.16667(16) 0.66073(12) 0.20915(13) 0.0332(4) Uani 1 1 d . . .
O4 O -0.0428(2) 0.62495(17) 0.22336(17) 0.0549(5) Uani 1 1 d . . .
O5 O 0.1037(2) 0.54774(13) 0.33595(12) 0.0399(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'
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'
Br Br -0.2901 2.4595 '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'
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
N3 Ag1 N4 178.68(6) . . ?
C6 C1 C2 121.17(18) . . ?
C6 C1 Br1 120.36(14) . . ?
C2 C1 Br1 118.47(14) . . ?
C1 C2 C3 119.67(17) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 119.89(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.44(18) . . ?
C5 C4 N1 116.96(17) . . ?
C3 C4 N1 123.60(17) . . ?
C6 C5 C4 120.83(18) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C1 C6 C5 118.98(18) . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
O1 C7 N1 124.38(18) . . ?
O1 C7 N2 124.17(18) . . ?
N1 C7 N2 111.45(17) . . ?
N2 C8 C9 124.74(18) . . ?
N2 C8 C12 117.94(17) . . ?
C9 C8 C12 117.31(17) . . ?
C10 C9 C8 119.02(18) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N3 C10 C9 123.80(18) . . ?
N3 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N3 C11 C12 123.14(18) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C8 119.88(18) . . ?
C11 C12 H12 120.1 . . ?
C8 C12 H12 120.1 . . ?
N4 C13 C14 123.29(18) . . ?
N4 C13 H13 116.6(12) . . ?
C14 C13 H13 120.1(12) . . ?
C13 C14 C15 119.81(18) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N5 C15 C16 124.77(17) . . ?
N5 C15 C14 118.03(17) . . ?
C16 C15 C14 117.20(17) . . ?
C17 C16 C15 119.04(18) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N4 C17 C16 123.93(18) . . ?
N4 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
O2 C18 N6 125.18(18) . . ?
O2 C18 N5 123.32(17) . . ?
N6 C18 N5 111.50(16) . . ?
C24 C19 C20 119.44(17) . . ?
C24 C19 N6 123.84(17) . . ?
C20 C19 N6 116.70(16) . . ?
C21 C20 C19 121.11(17) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 118.42(17) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 121.54(18) . . ?
C23 C22 Br2 119.04(14) . . ?
C21 C22 Br2 119.41(14) . . ?
C22 C23 C24 119.74(18) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 119.75(18) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
N8 C25 C26 179.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C4 127.31(17) . . ?
C7 N1 H1 116.9(16) . . ?
C4 N1 H1 115.8(16) . . ?
C7 N2 C8 127.05(17) . . ?
C7 N2 H2 118.0(17) . . ?
C8 N2 H2 114.7(17) . . ?
C11 N3 C10 116.85(17) . . ?
C11 N3 Ag1 123.62(13) . . ?
C10 N3 Ag1 119.52(13) . . ?
C13 N4 C17 116.68(17) . . ?
C13 N4 Ag1 122.34(13) . . ?
C17 N4 Ag1 120.97(13) . . ?
C15 N5 C18 126.85(17) . . ?
C15 N5 H5 117.2(17) . . ?
C18 N5 H5 115.7(17) . . ?
C18 N6 C19 127.59(17) . . ?
C18 N6 H6 118.0(16) . . ?
C19 N6 H6 114.1(16) . . ?
O4 N7 O5 121.86(19) . . ?
O4 N7 O3 118.43(17) . . ?
O5 N7 O3 119.69(18) . . ?
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 N3 2.1332(16) . ?
Ag1 N4 2.1400(16) . ?
Br1 C1 1.9062(19) . ?
Br2 C22 1.8981(19) . ?
C1 C6 1.379(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.391(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(3) . ?
C4 N1 1.407(2) . ?
C5 C6 1.390(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O1 1.213(2) . ?
C7 N1 1.376(2) . ?
C7 N2 1.381(2) . ?
C8 N2 1.383(2) . ?
C8 C9 1.393(3) . ?
C8 C12 1.402(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.348(3) . ?
C10 H10 0.9300 . ?
C11 N3 1.346(3) . ?
C11 C12 1.372(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N4 1.345(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.96(2) . ?
C14 C15 1.401(3) . ?
C14 H14 0.9300 . ?
C15 N5 1.383(2) . ?
C15 C16 1.399(3) . ?
C16 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C17 N4 1.353(2) . ?
C17 H17 0.9300 . ?
C18 O2 1.219(2) . ?
C18 N6 1.360(2) . ?
C18 N5 1.391(2) . ?
C19 C24 1.391(3) . ?
C19 C20 1.395(3) . ?
C19 N6 1.407(2) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N8 1.134(3) . ?
C25 C26 1.453(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 H1 0.84(2) . ?
N2 H2 0.78(2) . ?
N5 H5 0.89(3) . ?
N6 H6 0.75(2) . ?
N7 O4 1.228(2) . ?
N7 O5 1.232(2) . ?
N7 O3 1.277(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139194766
