#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/28/4502896.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_4502896
loop_
_publ_author_name
'Kole, Goutam Kumar'
'Tan, Geok Kheng'
'Vittal, Jagadese J.'
_publ_section_title
;
 Photoreactivity of Ag(I) Complexes and Coordination Polymers of Pyridyl
 Acrylic Acids
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              326
_journal_paper_doi               10.1021/cg201119c
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C16 H14 Ag Cl N2 O8'
_chemical_formula_weight         505.61
_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                74.888(2)
_cell_angle_beta                 77.195(2)
_cell_angle_gamma                70.615(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1979(6)
_cell_length_b                   10.1452(8)
_cell_length_c                   11.5751(9)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.55
_cell_volume                     867.01(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11584
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.6504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                3782
_reflns_number_total             3964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201119c_si_002.cif
_cod_data_source_block           compound2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502896
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 0.64291(2) 0.882777(18) 0.595157(15) 0.01799(7) Uani 1 1 d . . .
O1 O -0.2040(2) 1.22050(18) 1.04193(16) 0.0190(3) Uani 1 1 d . . .
H1 H -0.3076 1.2534 1.0676 0.028 Uiso 1 1 calc R . .
O2 O -0.1882(2) 1.42554(17) 1.07132(15) 0.0185(3) Uani 1 1 d . . .
O3 O 1.4821(2) 0.50920(18) 0.17456(16) 0.0189(3) Uani 1 1 d . . .
H3 H 1.5842 0.4798 0.1440 0.028 Uiso 1 1 calc R . .
O4 O 1.4603(2) 0.31766(18) 0.12345(15) 0.0188(3) Uani 1 1 d . . .
N1 N 0.5524(3) 1.0089(2) 0.73027(18) 0.0161(4) Uani 1 1 d . . .
N2 N 0.7267(2) 0.7372(2) 0.47561(17) 0.0158(4) Uani 1 1 d . . .
C1 C 0.3868(3) 1.0412(2) 0.7880(2) 0.0148(4) Uani 1 1 d . . .
H1A H 0.3072 1.0060 0.7686 0.018 Uiso 1 1 calc R . .
C2 C 0.3296(3) 1.1249(2) 0.8754(2) 0.0144(4) Uani 1 1 d . . .
C3 C 0.4533(3) 1.1736(2) 0.9056(2) 0.0167(4) Uani 1 1 d . . .
H3A H 0.4208 1.2292 0.9640 0.020 Uiso 1 1 calc R . .
C4 C 0.6231(3) 1.1380(3) 0.8479(2) 0.0184(5) Uani 1 1 d . . .
H4 H 0.7068 1.1682 0.8679 0.022 Uiso 1 1 calc R . .
C5 C 0.6685(3) 1.0573(2) 0.7602(2) 0.0174(5) Uani 1 1 d . . .
H5 H 0.7830 1.0356 0.7205 0.021 Uiso 1 1 calc R . .
C6 C 0.1453(3) 1.1615(2) 0.9311(2) 0.0146(4) Uani 1 1 d . . .
H6 H 0.0783 1.1054 0.9265 0.018 Uiso 1 1 calc R . .
C7 C 0.0682(3) 1.2699(2) 0.9878(2) 0.0164(4) Uani 1 1 d . . .
H7 H 0.1366 1.3230 0.9961 0.020 Uiso 1 1 calc R . .
C8 C -0.1190(3) 1.3111(2) 1.03808(19) 0.0147(4) Uani 1 1 d . . .
C9 C 0.8933(3) 0.6978(2) 0.4209(2) 0.0144(4) Uani 1 1 d . . .
H9 H 0.9727 0.7379 0.4342 0.017 Uiso 1 1 calc R . .
C10 C 0.9519(3) 0.6000(2) 0.34536(19) 0.0136(4) Uani 1 1 d . . .
C11 C 0.8306(3) 0.5413(2) 0.3249(2) 0.0159(4) Uani 1 1 d . . .
H11 H 0.8646 0.4766 0.2739 0.019 Uiso 1 1 calc R . .
C12 C 0.6602(3) 0.5813(3) 0.3816(2) 0.0172(4) Uani 1 1 d . . .
H12 H 0.5781 0.5430 0.3698 0.021 Uiso 1 1 calc R . .
C13 C 0.6126(3) 0.6784(3) 0.4560(2) 0.0176(5) Uani 1 1 d . . .
H13 H 0.4975 0.7043 0.4940 0.021 Uiso 1 1 calc R . .
C14 C 1.1357(3) 0.5625(2) 0.2890(2) 0.0147(4) Uani 1 1 d . . .
H14 H 1.2049 0.6148 0.2974 0.018 Uiso 1 1 calc R . .
C15 C 1.2107(3) 0.4586(2) 0.2265(2) 0.0154(4) Uani 1 1 d . . .
H15 H 1.1423 0.4059 0.2176 0.018 Uiso 1 1 calc R . .
C16 C 1.3955(3) 0.4229(2) 0.1709(2) 0.0141(4) Uani 1 1 d . . .
Cl1 Cl 0.84993(7) 0.15328(6) 0.37293(5) 0.01892(12) Uani 1 1 d D . .
O5 O 0.7014(2) 0.24479(19) 0.31539(15) 0.0243(4) Uani 1 1 d D A .
O6 O 0.9001(6) 0.0166(4) 0.3297(6) 0.0270(13) Uani 0.514(11) 1 d PDU A 1
O7 O 0.9997(7) 0.2053(7) 0.3368(6) 0.0282(16) Uani 0.514(11) 1 d PDU A 1
O8 O 0.8078(5) 0.1197(8) 0.4984(3) 0.0341(15) Uani 0.514(11) 1 d PDU A 1
O6A O 0.8689(6) 0.0120(4) 0.3898(7) 0.0350(15) Uani 0.486(11) 1 d PDU A 2
O7A O 1.0010(6) 0.1960(6) 0.3101(5) 0.0206(13) Uani 0.486(11) 1 d PDU A 2
O8A O 0.8125(5) 0.1933(7) 0.4956(3) 0.0267(13) Uani 0.486(11) 1 d PDU A 2
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'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 N2 173.48(7)
C5 N1 C1 118.6(2)
C5 N1 Ag1 117.77(15)
C1 N1 Ag1 123.67(15)
C9 N2 C13 118.1(2)
C9 N2 Ag1 121.94(15)
C13 N2 Ag1 119.88(15)
N1 C1 C2 122.9(2)
C1 C2 C3 117.6(2)
C1 C2 C6 120.1(2)
C3 C2 C6 122.3(2)
C4 C3 C2 119.3(2)
C3 C4 C5 119.6(2)
N1 C5 C4 122.1(2)
C7 C6 C2 124.1(2)
C6 C7 C8 124.0(2)
O2 C8 O1 123.6(2)
O2 C8 C7 120.6(2)
O1 C8 C7 115.8(2)
N2 C9 C10 122.9(2)
C9 C10 C11 118.1(2)
C9 C10 C14 119.7(2)
C11 C10 C14 122.3(2)
C12 C11 C10 118.9(2)
C13 C12 C11 119.5(2)
N2 C13 C12 122.5(2)
C15 C14 C10 124.7(2)
C14 C15 C16 123.7(2)
O4 C16 O3 123.6(2)
O4 C16 C15 120.3(2)
O3 C16 C15 116.0(2)
O6A Cl1 O8 79.6(3)
O6A Cl1 O7A 114.9(3)
O8 Cl1 O7A 124.9(3)
O6A Cl1 O7 120.4(4)
O8 Cl1 O7 112.0(3)
O7A Cl1 O7 13.8(4)
O6A Cl1 O5 114.3(2)
O8 Cl1 O5 112.30(17)
O7A Cl1 O5 108.5(2)
O7 Cl1 O5 113.5(3)
O6A Cl1 O6 27.1(2)
O8 Cl1 O6 106.6(3)
O7A Cl1 O6 96.3(3)
O7 Cl1 O6 106.3(2)
O5 Cl1 O6 105.44(17)
O6A Cl1 O8A 108.7(2)
O8 Cl1 O8A 29.6(2)
O7A Cl1 O8A 105.8(2)
O7 Cl1 O8A 92.1(3)
O5 Cl1 O8A 103.73(19)
O6 Cl1 O8A 135.1(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ag1 N1 2.1292(19)
Ag1 N2 2.130(2)
O1 C8 1.312(3)
O2 C8 1.232(3)
O3 C16 1.311(3)
O4 C16 1.234(3)
N1 C5 1.346(3)
N1 C1 1.346(3)
N2 C9 1.347(3)
N2 C13 1.348(3)
C1 C2 1.393(3)
C2 C3 1.405(3)
C2 C6 1.468(3)
C3 C4 1.376(3)
C4 C5 1.380(3)
C6 C7 1.331(3)
C7 C8 1.474(3)
C9 C10 1.389(3)
C10 C11 1.403(3)
C10 C14 1.468(3)
C11 C12 1.380(3)
C12 C13 1.379(3)
C14 C15 1.335(3)
C15 C16 1.472(3)
Cl1 O6A 1.355(4)
Cl1 O8 1.394(3)
Cl1 O7A 1.429(4)
Cl1 O7 1.431(4)
Cl1 O5 1.4405(16)
Cl1 O6 1.495(3)
Cl1 O8A 1.516(4)
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
O3 H3 O2 0.82 1.83 2.651(2) 176.4 1_744
O1 H1 O4 0.82 1.82 2.640(2) 176.9 1_366
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145081
