#------------------------------------------------------------------------------ #$Date: 2023-11-02 01:35:29 +0200 (Thu, 02 Nov 2023) $ #$Revision: 287226 $ #$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_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00756A _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 '\f and \w 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/[\s^2^(Fo^2^)+(0.0239P)^2^+1.0127P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)' _cod_data_source_file d3ce00756a2.cif _cod_data_source_block YB84J_a _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 _shelx_res_file ; TITL YB84J_a.res in P2(1)/n YB84J_a.res created by SHELXL-2018/3 at 12:29:21 on 15-Dec-2022 REM Old TITL YB84J in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.224, Rweak 0.006, Alpha 0.060 REM 1.004 for 97 systematic absences, Orientation as input REM Formula found by SHELXT: C13 Ag N3 O3 CELL 0.71073 7.7995 18.2952 8.9836 90.000 93.931 90.000 ZERR 4.000 0.0022 0.0036 0.0023 0.000 0.014 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H AG N O UNIT 48 48 4 12 16 TEMP 22.0 ACTA SHEL 999. 0.8 SIZE 0.118 0.138 0.192 L.S. 10 BOND LIST 4 FMAP 2 PLAN 20 WGHT 0.023900 1.012700 FVAR 0.55758 AG1 3 0.696420 0.309607 0.968081 11.00000 0.06303 0.04511 = 0.05846 0.00921 -0.03202 -0.00001 O1 5 0.815925 0.404042 1.120490 11.00000 0.06696 0.05305 = 0.05741 -0.01067 -0.00187 0.00050 H1W 2 0.934927 0.402542 1.129706 11.00000 -1.50000 H2W 2 0.776052 0.441259 1.076701 11.00000 0.11309 N1 4 0.330040 0.288805 0.578072 11.00000 0.03828 0.02973 = 0.03466 -0.00275 -0.00664 0.00215 C1 1 0.432285 0.280449 0.700796 11.00000 0.03738 0.02856 = 0.03425 0.00129 -0.00518 0.00225 AFIX 43 H1 2 0.461971 0.232972 0.729157 11.00000 -1.20000 AFIX 0 N2 4 0.496215 0.334841 0.787154 11.00000 0.03446 0.03152 = 0.03451 0.00024 -0.00761 -0.00017 O2 5 1.166668 0.377283 1.176126 11.00000 0.07359 0.06339 = 0.06876 0.00513 -0.00458 -0.01482 C2 1 0.290398 0.357218 0.535619 11.00000 0.04081 0.03531 = 0.03311 0.00106 -0.00910 0.00342 AFIX 43 H2 2 0.221034 0.364389 0.448461 11.00000 -1.20000 AFIX 0 C3 1 0.349090 0.417973 0.617012 11.00000 0.02898 0.02942 = 0.03299 0.00303 0.00072 0.00038 N3 4 1.270505 0.417422 1.114831 11.00000 0.05895 0.03741 = 0.05262 -0.00906 -0.00603 0.00145 O3 5 1.214022 0.456323 1.013027 11.00000 0.13617 0.09441 = 0.10233 0.04585 -0.01385 0.00557 C4 1 0.453775 0.403024 0.745049 11.00000 0.03242 0.02964 = 0.03451 -0.00121 -0.00150 -0.00154 AFIX 43 H4 2 0.495831 0.441853 0.803559 11.00000 -1.20000 AFIX 0 O4 5 1.422524 0.415120 1.154137 11.00000 0.06304 0.09477 = 0.14517 -0.01205 -0.02711 -0.01475 C5 1 0.306381 0.493473 0.575056 11.00000 0.03647 0.02855 = 0.03801 0.00067 -0.00060 -0.00029 AFIX 43 H5 2 0.353741 0.530638 0.635369 11.00000 -1.20000 AFIX 0 C6 1 0.204656 0.512550 0.456789 11.00000 0.03781 0.02946 = 0.03699 0.00124 0.00015 0.00100 AFIX 43 H6 2 0.157008 0.474715 0.398487 11.00000 -1.20000 AFIX 0 C7 1 0.159777 0.587111 0.408722 11.00000 0.03409 0.03015 = 0.03640 0.00378 0.00422 0.00167 C8 1 0.065654 0.596654 0.272256 11.00000 0.03797 0.03645 = 0.04002 0.00209 -0.00089 0.00069 AFIX 43 H8 2 0.030715 0.555879 0.216271 11.00000 -1.20000 AFIX 0 C9 1 0.023352 0.665945 0.218738 11.00000 0.03950 0.04748 = 0.04320 0.01256 -0.00166 0.00430 AFIX 43 H9 2 -0.040073 0.671364 0.127916 11.00000 -1.20000 AFIX 0 C10 1 0.075741 0.727001 0.300795 11.00000 0.04986 0.03499 = 0.05405 0.01456 0.01028 0.00818 AFIX 43 H10 2 0.048942 0.773570 0.264795 11.00000 -1.20000 AFIX 0 C11 1 0.167679 0.718385 0.435907 11.00000 0.05495 0.03123 = 0.04748 -0.00143 0.00863 -0.00058 AFIX 43 H11 2 0.202511 0.759486 0.490898 11.00000 -1.20000 AFIX 0 C12 1 0.209275 0.649450 0.491462 11.00000 0.04726 0.03480 = 0.03558 0.00122 0.00192 0.00054 AFIX 43 H12 2 0.270045 0.644594 0.583671 11.00000 -1.20000 AFIX 0 HKLF 4 REM YB84J_a.res in P2(1)/n REM wR2 = 0.066041, GooF = S = 1.09848, Restrained GooF = 1.09848 for all data REM R1 = 0.025422 for 2418 Fo > 4sig(Fo) and 0.027413 for all 2606 data REM 188 parameters refined using 0 restraints END WGHT 0.0239 1.0127 REM Highest difference peak 0.383, deepest hole -0.377, 1-sigma level 0.057 Q1 1 1.2822 0.4825 1.0810 11.00000 0.05 0.38 Q2 1 1.3263 0.4781 1.0626 11.00000 0.05 0.38 Q3 1 0.6630 0.3505 0.9559 11.00000 0.05 0.32 Q4 1 0.6846 0.4094 1.0926 11.00000 0.05 0.31 Q5 1 0.5772 0.3317 0.8599 11.00000 0.05 0.31 Q6 1 0.1636 0.6159 0.4608 11.00000 0.05 0.27 Q7 1 0.6594 0.2752 0.9155 11.00000 0.05 0.27 Q8 1 0.6195 0.3047 1.0474 11.00000 0.05 0.25 Q9 1 0.1656 0.5532 0.4380 11.00000 0.05 0.24 Q10 1 0.3199 0.4506 0.5962 11.00000 0.05 0.23 Q11 1 0.7520 0.3434 1.0750 11.00000 0.05 0.22 Q12 1 0.2187 0.5025 0.5429 11.00000 0.05 0.22 Q13 1 0.4388 0.4123 0.6562 11.00000 0.05 0.22 Q14 1 0.8061 0.3101 0.9866 11.00000 0.05 0.22 Q15 1 0.2024 0.6862 0.4543 11.00000 0.05 0.20 Q16 1 0.0971 0.5936 0.3679 11.00000 0.05 0.20 Q17 1 1.4001 0.3922 1.1037 11.00000 0.05 0.20 Q18 1 0.4685 0.3105 0.8532 11.00000 0.05 0.20 Q19 1 1.2446 0.4241 1.0045 11.00000 0.05 0.20 Q20 1 0.8277 0.3404 0.9952 11.00000 0.05 0.20 ; _shelx_res_checksum 22063 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_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.06303(16) 0.04511(13) 0.05846(15) 0.00921(8) -0.03202(10) -0.00001(8) O1 0.0670(13) 0.0531(12) 0.0574(12) -0.0107(9) -0.0019(10) 0.0005(10) N1 0.0383(9) 0.0297(8) 0.0347(9) -0.0028(7) -0.0066(7) 0.0022(7) C1 0.0374(11) 0.0286(10) 0.0342(10) 0.0013(8) -0.0052(8) 0.0022(8) N2 0.0345(9) 0.0315(8) 0.0345(9) 0.0002(7) -0.0076(7) -0.0002(7) O2 0.0736(14) 0.0634(13) 0.0688(13) 0.0051(10) -0.0046(11) -0.0148(11) C2 0.0408(12) 0.0353(11) 0.0331(10) 0.0011(8) -0.0091(9) 0.0034(8) C3 0.0290(9) 0.0294(10) 0.0330(10) 0.0030(8) 0.0007(8) 0.0004(7) N3 0.0589(14) 0.0374(11) 0.0526(12) -0.0091(9) -0.0060(10) 0.0015(9) O3 0.136(3) 0.094(2) 0.102(2) 0.0458(18) -0.0139(19) 0.0056(18) C4 0.0324(10) 0.0296(10) 0.0345(10) -0.0012(8) -0.0015(8) -0.0015(8) O4 0.0630(15) 0.095(2) 0.145(3) -0.0121(18) -0.0271(16) -0.0147(13) C5 0.0365(11) 0.0285(10) 0.0380(10) 0.0007(8) -0.0006(8) -0.0003(8) C6 0.0378(11) 0.0295(10) 0.0370(11) 0.0012(8) 0.0001(9) 0.0010(8) C7 0.0341(10) 0.0301(10) 0.0364(10) 0.0038(8) 0.0042(8) 0.0017(8) C8 0.0380(11) 0.0364(11) 0.0400(11) 0.0021(9) -0.0009(9) 0.0007(9) C9 0.0395(12) 0.0475(13) 0.0432(12) 0.0126(10) -0.0017(10) 0.0043(10) C10 0.0499(13) 0.0350(11) 0.0540(14) 0.0146(10) 0.0103(11) 0.0082(10) C11 0.0549(14) 0.0312(11) 0.0475(13) -0.0014(10) 0.0086(11) -0.0006(10) C12 0.0473(13) 0.0348(11) 0.0356(11) 0.0012(9) 0.0019(9) 0.0005(9) 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) . ?