#------------------------------------------------------------------------------
#$Date: 2023-12-06 16:43:51 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247617.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_7247617
loop_
_publ_author_name
'Baig, K. Mohamed Yusuf'
'Kole, Goutam Kumar'
_publ_section_title
;
 Silver(i) coordination polymers of trans-5-styrylpyrimidine -- from
 structural diversity to solid-state reactivity under sunlight
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6204
_journal_page_last               6214
_journal_paper_doi               10.1039/D3CE00756A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C12 H12 Ag N3 O4'
_chemical_formula_weight         370.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.931(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.799(2)
_cell_length_b                   18.295(4)
_cell_length_c                   8.984(2)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.27
_cell_volume                     1278.8(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15273
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0254
_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)+(0.0239P)²+1.0127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2418
_reflns_number_total             2606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00756a2.cif
_cod_data_source_block           YB84J_a
_cod_depositor_comments
'Adding full bibliography for 7247616--7247621.cif.'
_cod_original_cell_volume        1278.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247617
_shelx_shelxl_version_number     2018/3
_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_min   0.750
_shelx_estimated_absorpt_t_max   0.834
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.69642(3) 0.30961(2) 0.96808(2) 0.05719(10) Uani 1 1 d . . . . .
O1 O 0.8159(3) 0.40404(12) 1.1205(2) 0.0594(5) Uani 1 1 d . . . . .
H1W H 0.935(6) 0.403(2) 1.130(4) 0.089 Uiso 1 1 d . U . . .
H2W H 0.776(6) 0.441(3) 1.077(5) 0.113(17) Uiso 1 1 d . . . . .
N1 N 0.3300(2) 0.28880(10) 0.5781(2) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.4323(3) 0.28045(11) 0.7008(2) 0.0337(4) Uani 1 1 d . . . . .
H1 H 0.461971 0.232972 0.729157 0.040 Uiso 1 1 calc R U . . .
N2 N 0.4962(2) 0.33484(10) 0.78715(19) 0.0340(4) Uani 1 1 d . . . . .
O2 O 1.1667(3) 0.37728(12) 1.1761(2) 0.0690(6) Uani 1 1 d . . . . .
C2 C 0.2904(3) 0.35722(12) 0.5356(2) 0.0369(5) Uani 1 1 d . . . . .
H2 H 0.221034 0.364389 0.448461 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3491(3) 0.41797(11) 0.6170(2) 0.0305(4) Uani 1 1 d . . . . .
N3 N 1.2705(3) 0.41742(11) 1.1148(2) 0.0501(5) Uani 1 1 d . . . . .
O3 O 1.2140(5) 0.45632(18) 1.0130(4) 0.1120(11) Uani 1 1 d . . . . .
C4 C 0.4538(3) 0.40302(11) 0.7450(2) 0.0324(4) Uani 1 1 d . . . . .
H4 H 0.495831 0.441853 0.803559 0.039 Uiso 1 1 calc R U . . .
O4 O 1.4225(3) 0.41512(17) 1.1541(4) 0.1026(9) Uani 1 1 d . . . . .
C5 C 0.3064(3) 0.49347(11) 0.5751(2) 0.0345(4) Uani 1 1 d . . . . .
H5 H 0.353741 0.530638 0.635369 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2047(3) 0.51255(12) 0.4568(2) 0.0349(4) Uani 1 1 d . . . . .
H6 H 0.157008 0.474715 0.398487 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1598(3) 0.58711(11) 0.4087(2) 0.0335(4) Uani 1 1 d . . . . .
C8 C 0.0657(3) 0.59665(12) 0.2723(2) 0.0383(5) Uani 1 1 d . . . . .
H8 H 0.030715 0.555879 0.216271 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0234(3) 0.66595(14) 0.2187(3) 0.0436(5) Uani 1 1 d . . . . .
H9 H -0.040073 0.671364 0.127916 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0757(3) 0.72700(13) 0.3008(3) 0.0460(6) Uani 1 1 d . . . . .
H10 H 0.048942 0.773570 0.264795 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1677(3) 0.71838(13) 0.4359(3) 0.0443(5) Uani 1 1 d . . . . .
H11 H 0.202511 0.759486 0.490898 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2093(3) 0.64945(12) 0.4915(2) 0.0393(5) Uani 1 1 d . . . . .
H12 H 0.270045 0.644594 0.583671 0.047 Uiso 1 1 calc R U . . .
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'
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_
_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
N2 Ag1 N1 139.51(7) . 4_666 ?
N2 Ag1 O1 120.16(8) . . ?
N1 Ag1 O1 100.19(8) 4_666 . ?
C1 N1 C2 117.34(18) . . ?
C1 N1 Ag1 120.17(14) . 4_565 ?
C2 N1 Ag1 121.80(14) . 4_565 ?
N1 C1 N2 125.20(19) . . ?
C1 N2 C4 117.03(18) . . ?
C1 N2 Ag1 119.00(14) . . ?
C4 N2 Ag1 123.21(14) . . ?
N1 C2 C3 122.44(19) . . ?
C2 C3 C4 115.53(18) . . ?
C2 C3 C5 123.90(19) . . ?
C4 C3 C5 120.57(18) . . ?
O4 N3 O3 122.3(3) . . ?
O4 N3 O2 120.1(3) . . ?
O3 N3 O2 117.6(3) . . ?
N2 C4 C3 122.45(19) . . ?
C6 C5 C3 124.5(2) . . ?
C5 C6 C7 126.7(2) . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 C6 118.40(19) . . ?
C12 C7 C6 123.3(2) . . ?
C9 C8 C7 121.1(2) . . ?
C10 C9 C8 119.9(2) . . ?
C11 C10 C9 119.6(2) . . ?
C10 C11 C12 121.1(2) . . ?
C11 C12 C7 120.0(2) . . ?
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 N2 2.2238(18) . ?
Ag1 N1 2.2722(18) 4_666 ?
Ag1 O1 2.357(2) . ?
N1 C1 1.324(3) . ?
N1 C2 1.338(3) . ?
C1 N2 1.337(3) . ?
N2 C4 1.338(3) . ?
O2 N3 1.249(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.391(3) . ?
C3 C5 1.464(3) . ?
N3 O4 1.214(3) . ?
N3 O3 1.217(3) . ?
C5 C6 1.328(3) . ?
C6 C7 1.466(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.387(3) . ?
