#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:40:18 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063546.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_7063546
loop_
_publ_author_name
'Kaur, Rupali'
'Yadav, Neeraj'
'Gouda, Laxman'
'Jassal, Amanpreet Kaur'
_publ_section_title
;
 Insight into the diversity of dimensionality in silver-based coordination
 polymers for enhanced supercapacitor performance
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              141
_journal_page_last               159
_journal_paper_doi               10.1039/D4NJ04451G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C10 H8 Ag N2, 0.5(C12 H6 O4), 2(H2 O)'
_chemical_formula_sum            'C16 H15 Ag N2 O4'
_chemical_formula_weight         407.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-05-11 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.4410(17)
_cell_angle_beta                 94.9190(15)
_cell_angle_gamma                108.8220(16)
_cell_formula_units_Z            2
_cell_length_a                   7.1387(3)
_cell_length_b                   9.6061(4)
_cell_length_c                   11.4125(5)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.82
_cell_volume                     737.52(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.356
_diffrn_reflns_theta_min         1.792
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/6 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       Needles
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0335P)²+0.4513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3442
_reflns_number_total             4026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04451g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063545--7063546.cif.
;
_cod_database_code               7063546
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_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
C1 C 0.3338(5) 0.1487(3) 0.29910(19) 0.0653(8) Uani 1 1 d . . . . .
H1 H 0.387069 0.237473 0.262924 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3387(5) 0.1503(2) 0.42034(18) 0.0603(8) Uani 1 1 d . . . . .
H2 H 0.393853 0.238838 0.463412 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2623(3) 0.02111(18) 0.47808(14) 0.0255(3) Uani 1 1 d . . . . .
C4 C 0.1864(3) -0.1054(2) 0.40731(15) 0.0365(4) Uani 1 1 d . . . . .
H4 H 0.135712 -0.196086 0.441195 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1853(3) -0.0979(2) 0.28639(16) 0.0387(4) Uani 1 1 d . . . . .
H5 H 0.131664 -0.184892 0.241110 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3289(3) 0.1435(2) 0.79755(17) 0.0430(5) Uani 1 1 d . . . . .
H6 H 0.373154 0.231791 0.841538 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3324(3) 0.1480(2) 0.67679(16) 0.0397(4) Uani 1 1 d . . . . .
H7 H 0.380658 0.238036 0.641552 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2645(3) 0.01900(18) 0.60792(13) 0.0256(3) Uani 1 1 d . . . . .
C9 C 0.1961(5) -0.1100(2) 0.66747(18) 0.0542(7) Uani 1 1 d . . . . .
H9 H 0.148084 -0.199865 0.625671 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1988(5) -0.1060(2) 0.78908(18) 0.0586(7) Uani 1 1 d . . . . .
H10 H 0.152206 -0.194379 0.826860 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1367(3) 0.51779(18) 0.30055(15) 0.0277(3) Uani 1 1 d . . . . .
C12 C 0.2142(2) 0.50992(18) 0.41348(15) 0.0275(3) Uani 1 1 d . . . . .
H12 H 0.344582 0.509986 0.426629 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1002(2) 0.50164(18) 0.51112(15) 0.0254(3) Uani 1 1 d . . . . .
C14 C 0.1792(3) 0.49642(19) 0.62878(15) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.310897 0.500186 0.644041 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0632(3) 0.5141(2) 0.27981(15) 0.0305(3) Uani 1 1 d . . . . .
H15 H -0.116536 0.518911 0.203270 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2665(3) 0.5328(2) 0.19964(16) 0.0317(4) Uani 1 1 d . . . . .
N1 N 0.2568(3) 0.02679(18) 0.23146(13) 0.0360(3) Uani 1 1 d . . . . .
N2 N 0.2649(3) 0.01833(19) 0.85388(13) 0.0374(4) Uani 1 1 d . . . . .
O1 O 0.4221(2) 0.50013(18) 0.21908(13) 0.0419(3) Uani 1 1 d . . . . .
O2 O 0.2116(2) 0.5791(2) 0.10509(13) 0.0522(4) Uani 1 1 d . . . . .
O1W O 0.4978(3) 0.3220(2) 0.05304(17) 0.0660(6) Uani 1 1 d D . . . .
H11W H 0.498(5) 0.389(3) 0.094(3) 0.079 Uiso 1 1 d D U . . .
H12W H 0.584(4) 0.356(3) 0.012(3) 0.079 Uiso 1 1 d D U . . .
O2W O 0.9628(3) 0.7386(2) 0.02138(18) 0.0588(4) Uani 1 1 d D . . . .
H21W H 0.858(3) 0.686(3) -0.003(3) 0.071 Uiso 1 1 d D U . . .
H22W H 1.026(4) 0.683(3) 0.037(3) 0.071 Uiso 1 1 d D U . . .
Ag1 Ag 0.25540(3) 0.02786(2) 0.04202(2) 0.05668(9) 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8970 1.1020 '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 C1 C2 123.32(19) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.45(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 115.84(16) . . ?
C4 C3 C8 122.34(16) . . ?
C2 C3 C8 121.81(16) . . ?
C3 C4 C5 120.31(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 123.49(17) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 122.99(18) . . ?
N2 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 120.28(18) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 116.09(16) . . ?
C9 C8 C3 122.56(16) . . ?
C7 C8 C3 121.33(16) . . ?
C8 C9 C10 120.38(19) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 122.8(2) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C11 C15 119.35(16) . . ?
C12 C11 C16 119.84(16) . . ?
C15 C11 C16 120.80(16) . . ?
C11 C12 C13 121.71(15) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C13 119.28(19) . 2_566 ?
C14 C13 C12 122.47(15) . . ?
C13 C13 C12 118.26(19) 2_566 . ?
C15 C14 C13 120.59(16) 2_566 . ?
C15 C14 H14 119.7 2_566 . ?
C13 C14 H14 119.7 . . ?
C14 C15 C11 120.79(16) 2_566 . ?
C14 C15 H15 119.6 2_566 . ?
C11 C15 H15 119.6 . . ?
O2 C16 O1 125.42(17) . . ?
O2 C16 C11 117.64(17) . . ?
O1 C16 C11 116.92(16) . . ?
C5 N1 C1 116.56(16) . . ?
C5 N1 Ag1 121.04(12) . . ?
C1 N1 Ag1 122.37(13) . . ?
C10 N2 C6 117.40(16) . . ?
C10 N2 Ag1 123.41(14) . 1_556 ?
C6 N2 Ag1 119.07(13) . 1_556 ?
H11W O1W H12W 105(2) . . ?
H21W O2W H22W 103(2) . . ?
N2 Ag1 N1 176.10(6) 1_554 . ?
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
C1 N1 1.330(3) . ?
C1 C2 1.381(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(2) . ?
C3 C8 1.481(2) . ?
C4 C5 1.382(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.327(2) . ?
C5 H5 0.9300 . ?
C6 N2 1.332(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.326(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(2) . ?
C11 C15 1.415(3) . ?
C11 C16 1.518(2) . ?
C12 C13 1.423(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.419(2) . ?
C13 C13 1.422(3) 2_566 ?
C14 C15 1.371(2) 2_566 ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O2 1.250(2) . ?
C16 O1 1.251(2) . ?
N1 Ag1 2.1613(15) . ?
N2 Ag1 2.1561(15) 1_556 ?
O1W H11W 0.789(17) . ?
O1W H12W 0.792(17) . ?
O2W H21W 0.780(17) . ?
O2W H22W 0.816(17) . ?
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
N1 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C8 -179.7(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C8 C3 C4 C5 179.24(18) . . . . ?
C3 C4 C5 N1 0.8(4) . . . . ?
N2 C6 C7 C8 1.1(4) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C6 C7 C8 C3 178.5(2) . . . . ?
C4 C3 C8 C9 1.9(3) . . . . ?
C2 C3 C8 C9 -177.3(2) . . . . ?
C4 C3 C8 C7 -176.78(19) . . . . ?
C2 C3 C8 C7 4.0(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C3 C8 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 N2 0.1(5) . . . . ?
C15 C11 C12 C13 -1.5(3) . . . . ?
C16 C11 C12 C13 177.50(15) . . . . ?
C11 C12 C13 C14 -178.69(16) . . . . ?
C11 C12 C13 C13 1.4(3) . . . 2_566 ?
C13 C13 C14 C15 1.1(3) 2_566 . . 2_566 ?
C12 C13 C14 C15 -178.85(16) . . . 2_566 ?
C12 C11 C15 C14 0.3(3) . . . 2_566 ?
C16 C11 C15 C14 -178.68(16) . . . 2_566 ?
C12 C11 C16 O2 -160.95(18) . . . . ?
C15 C11 C16 O2 18.1(3) . . . . ?
C12 C11 C16 O1 17.7(3) . . . . ?
C15 C11 C16 O1 -163.28(17) . . . . ?
C4 C5 N1 C1 0.5(4) . . . . ?
C4 C5 N1 Ag1 178.57(17) . . . . ?
C2 C1 N1 C5 -1.1(5) . . . . ?
C2 C1 N1 Ag1 -179.1(3) . . . . ?
C9 C10 N2 C6 0.7(4) . . . . ?
C9 C10 N2 Ag1 176.5(2) . . . 1_556 ?
C7 C6 N2 C10 -1.3(4) . . . . ?
C7 C6 N2 Ag1 -177.35(18) . . . 1_556 ?
