#------------------------------------------------------------------------------
#$Date: 2019-11-15 04:06:02 +0100 (vie 15 de nov de 2019) $
#$Revision: 227857 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/19/7701941.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_7701941
loop_
_publ_author_name
'Mandal, Rajorshi'
'Garai, Abhijit'
'Biradha, Kumar'
_publ_section_title
;
 Solid or Gel? Which one Works Better for [2+2] Photochemical
 Polymerization in Pyridine Appended Flexible Phenylene 1,4-bis-olefins by
 Ag…Ag Interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04304G
_journal_year                    2019
_chemical_formula_sum            'C24 H22 Ag N5 O6'
_chemical_formula_weight         584.33
_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-2018/3
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                92.891(2)
_cell_angle_beta                 94.362(2)
_cell_angle_gamma                102.096(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8255(5)
_cell_length_b                   8.4378(6)
_cell_length_c                   21.0383(15)
_cell_measurement_reflns_used    4649
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.252
_cell_measurement_theta_min      1.946
_cell_volume                     1178.57(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Apex-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15004
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.252
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       Needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+0.3340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3804
_reflns_number_total             4649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04304g2.cif
_cod_data_source_block           CP-1
_cod_database_code               7701941
_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.
;
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
Ag1 Ag 0.24919(4) 0.55885(3) 0.51636(2) 0.02145(11) Uani 1 1 d . .
O21A O 0.3341(4) 1.1943(3) 0.82294(12) 0.0262(6) Uani 1 1 d . .
O21B O 0.2344(3) 0.1964(3) 0.16022(11) 0.0256(6) Uani 1 1 d . .
O100 O -0.0236(4) 0.2626(3) 0.66592(11) 0.0292(6) Uani 1 1 d . .
O101 O -0.0414(4) 0.2510(3) 0.56222(11) 0.0291(6) Uani 1 1 d . .
N11A N 0.2951(4) 0.7769(3) 0.58056(13) 0.0155(6) Uani 1 1 d . .
O102 O 0.2231(4) 0.3955(3) 0.61773(12) 0.0300(6) Uani 1 1 d . .
N21B N 0.1213(4) 0.4022(3) 0.20787(12) 0.0163(6) Uani 1 1 d . .
H21B H 0.026602 0.455303 0.207630 0.020 Uiso 1 1 calc R U
N21A N 0.4891(4) 0.9913(3) 0.79642(12) 0.0178(6) Uani 1 1 d . .
H21A H 0.599072 0.956663 0.799532 0.021 Uiso 1 1 calc R U
N11B N 0.2436(4) 0.4009(3) 0.43197(13) 0.0185(6) Uani 1 1 d . .
N100 N 0.0517(4) 0.3028(3) 0.61533(13) 0.0193(6) Uani 1 1 d . .
C11B C 0.2581(4) 0.3718(4) 0.31804(15) 0.0152(7) Uani 1 1 d . .
C11A C 0.3317(4) 0.9108(4) 0.68563(15) 0.0144(7) Uani 1 1 d . .
C26B C -0.5122(5) -0.1305(4) -0.04456(15) 0.0161(7) Uani 1 1 d . .
H26B H -0.519425 -0.217761 -0.074114 0.019 Uiso 1 1 calc R U
C24B C -0.3217(5) 0.0569(4) 0.04055(15) 0.0144(7) Uani 1 1 d . .
C22B C -0.0846(5) 0.2440(4) 0.12156(15) 0.0155(7) Uani 1 1 d . .
H22B H -0.169403 0.317000 0.122400 0.019 Uiso 1 1 calc R U
C23B C -0.1351(5) 0.1117(4) 0.08229(15) 0.0163(7) Uani 1 1 d . .
H23B H -0.041615 0.046004 0.081008 0.020 Uiso 1 1 calc R U
C25B C -0.3391(5) -0.0737(4) -0.00480(15) 0.0164(7) Uani 1 1 d . .
H25B H -0.230638 -0.123532 -0.008180 0.020 Uiso 1 1 calc R U
C15B C 0.2095(4) 0.2028(4) 0.32018(16) 0.0173(7) Uani 1 1 d . .
H15B H 0.196346 0.136055 0.282875 0.021 Uiso 1 1 calc R U
C22A C 0.6668(5) 1.2052(4) 0.87076(15) 0.0172(7) Uani 1 1 d . .
H22A H 0.778068 1.157632 0.870808 0.021 Uiso 1 1 calc R U
C15A C 0.3724(5) 1.0614(4) 0.65912(15) 0.0170(7) Uani 1 1 d . .
H15A H 0.399123 1.157050 0.685243 0.020 Uiso 1 1 calc R U
C26A C 0.8129(5) 1.5361(4) 0.99973(16) 0.0192(7) Uani 1 1 d . .
H26A H 0.686624 1.561373 0.999598 0.023 Uiso 1 1 calc R U
C23A C 0.6754(5) 1.3369(4) 0.90839(15) 0.0186(7) Uani 1 1 d . .
H23A H 0.562548 1.382564 0.905747 0.022 Uiso 1 1 calc R U
C12A C 0.2962(4) 0.7737(4) 0.64439(15) 0.0144(7) Uani 1 1 d . .
H12A H 0.271625 0.672930 0.661750 0.017 Uiso 1 1 calc R U
C12B C 0.2740(5) 0.4646(4) 0.37478(15) 0.0167(7) Uani 1 1 d . .
H12B H 0.307303 0.577006 0.373757 0.020 Uiso 1 1 calc R U
C25A C 1.0362(5) 1.3850(4) 0.95498(16) 0.0177(7) Uani 1 1 d . .
H25A H 1.062468 1.308921 0.925073 0.021 Uiso 1 1 calc R U
C14B C 0.1810(5) 0.1357(4) 0.37858(15) 0.0178(7) Uani 1 1 d . .
H14B H 0.152080 0.023551 0.380931 0.021 Uiso 1 1 calc R U
C24A C 0.8440(5) 1.4192(4) 0.95397(15) 0.0161(7) Uani 1 1 d . .
C21A C 0.4830(5) 1.1314(4) 0.82837(15) 0.0176(7) Uani 1 1 d . .
C13B C 0.1959(5) 0.2369(4) 0.43293(16) 0.0180(7) Uani 1 1 d . .
H13B H 0.172422 0.191074 0.471673 0.022 Uiso 1 1 calc R U
C13A C 0.3302(5) 0.9228(4) 0.55624(15) 0.0173(7) Uani 1 1 d . .
H13A H 0.325770 0.927262 0.512090 0.021 Uiso 1 1 calc R U
C21B C 0.1050(5) 0.2783(4) 0.16438(15) 0.0162(7) Uani 1 1 d . .
C16A C 0.3170(5) 0.8953(4) 0.75666(15) 0.0186(7) Uani 1 1 d . .
H16A H 0.196257 0.928723 0.768367 0.022 Uiso 1 1 calc R U
H16B H 0.303543 0.781957 0.765457 0.022 Uiso 1 1 calc R U
C16B C 0.2926(5) 0.4519(4) 0.25586(15) 0.0194(7) Uani 1 1 d . .
H16C H 0.319163 0.568888 0.264231 0.023 Uiso 1 1 calc R U
H16D H 0.410665 0.424637 0.239000 0.023 Uiso 1 1 calc R U
C14A C 0.3725(5) 1.0664(4) 0.59368(15) 0.0180(7) Uani 1 1 d . .
H14A H 0.400844 1.165458 0.575118 0.022 Uiso 1 1 calc R U
O1W O 0.7899(4) 0.5465(3) 0.22726(12) 0.0241(6) Uani 1 1 d G .
H1WA H 0.752341 0.617745 0.204942 0.036 Uiso 1 1 d G U
H1WB H 0.864933 0.600938 0.258416 0.036 Uiso 1 1 d G 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
N11B Ag1 N11A 161.36(11) . .
N11B Ag1 O102 110.94(10) . .
N11A Ag1 O102 86.84(9) . .
N11B Ag1 Ag1 81.08(7) . 2_566
N11A Ag1 Ag1 105.49(7) . 2_566
O102 Ag1 Ag1 89.41(6) . 2_566
C13A N11A C12A 117.4(3) . .
C13A N11A Ag1 119.3(2) . .
C12A N11A Ag1 123.3(2) . .
N100 O102 Ag1 109.34(19) . .
C21B N21B C16B 123.1(3) . .
C21B N21B H21B 118.5 . .
C16B N21B H21B 118.5 . .
C21A N21A C16A 122.7(3) . .
C21A N21A H21A 118.7 . .
C16A N21A H21A 118.7 . .
C12B N11B C13B 117.7(3) . .
C12B N11B Ag1 120.1(2) . .
C13B N11B Ag1 122.1(2) . .
O100 N100 O101 120.6(3) . .
O100 N100 O102 119.7(3) . .
O101 N100 O102 119.8(3) . .
C12B C11B C15B 117.7(3) . .
C12B C11B C16B 120.6(3) . .
C15B C11B C16B 121.7(3) . .
C12A C11A C15A 117.6(3) . .
C12A C11A C16A 120.2(3) . .
C15A C11A C16A 122.2(3) . .
C25B C26B C24B 120.2(3) . 2_455
C25B C26B H26B 119.9 . .
C24B C26B H26B 119.9 2_455 .
C25B C24B C26B 118.0(3) . 2_455
C25B C24B C23B 119.8(3) . .
C26B C24B C23B 122.2(3) 2_455 .
C23B C22B C21B 121.3(3) . .
C23B C22B H22B 119.3 . .
C21B C22B H22B 119.3 . .
C22B C23B C24B 127.4(3) . .
C22B C23B H23B 116.3 . .
C24B C23B H23B 116.3 . .
C26B C25B C24B 121.9(3) . .
C26B C25B H25B 119.1 . .
C24B C25B H25B 119.1 . .
C14B C15B C11B 119.3(3) . .
C14B C15B H15B 120.3 . .
C11B C15B H15B 120.3 . .
C23A C22A C21A 121.3(3) . .
C23A C22A H22A 119.4 . .
C21A C22A H22A 119.4 . .
C14A C15A C11A 119.1(3) . .
C14A C15A H15A 120.4 . .
C11A C15A H15A 120.4 . .
C25A C26A C24A 122.1(3) 2_787 .
C25A C26A H26A 118.9 2_787 .
C24A C26A H26A 118.9 . .
C22A C23A C24A 127.0(3) . .
C22A C23A H23A 116.5 . .
C24A C23A H23A 116.5 . .
N11A C12A C11A 123.9(3) . .
N11A C12A H12A 118.1 . .
C11A C12A H12A 118.1 . .
N11B C12B C11B 123.6(3) . .
N11B C12B H12B 118.2 . .
C11B C12B H12B 118.2 . .
C26A C25A C24A 120.3(3) 2_787 .
C26A C25A H25A 119.9 2_787 .
C24A C25A H25A 119.9 . .
C13B C14B C15B 119.3(3) . .
C13B C14B H14B 120.3 . .
C15B C14B H14B 120.3 . .
C25A C24A C26A 117.6(3) . .
C25A C24A C23A 123.1(3) . .
C26A C24A C23A 119.3(3) . .
O21A C21A N21A 122.3(3) . .
O21A C21A C22A 122.7(3) . .
N21A C21A C22A 115.0(3) . .
N11B C13B C14B 122.3(3) . .
N11B C13B H13B 118.9 . .
C14B C13B H13B 118.9 . .
N11A C13A C14A 122.9(3) . .
N11A C13A H13A 118.5 . .
C14A C13A H13A 118.5 . .
O21B C21B N21B 123.3(3) . .
O21B C21B C22B 122.2(3) . .
N21B C21B C22B 114.5(3) . .
N21A C16A C11A 113.9(3) . .
N21A C16A H16A 108.8 . .
C11A C16A H16A 108.8 . .
N21A C16A H16B 108.8 . .
C11A C16A H16B 108.8 . .
H16A C16A H16B 107.7 . .
N21B C16B C11B 112.8(3) . .
N21B C16B H16C 109.0 . .
C11B C16B H16C 109.0 . .
N21B C16B H16D 109.0 . .
C11B C16B H16D 109.0 . .
H16C C16B H16D 107.8 . .
C13A C14A C15A 119.1(3) . .
C13A C14A H14A 120.5 . .
C15A C14A H14A 120.5 . .
H1WA O1W H1WB 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11B 2.159(3) .
Ag1 N11A 2.180(3) .
Ag1 O102 2.594(3) .
Ag1 Ag1 3.3453(5) 2_566
O21A C21A 1.242(4) .
O21B C21B 1.236(4) .
O100 N100 1.248(4) .
O101 N100 1.253(3) .
N11A C13A 1.339(4) .
N11A C12A 1.344(4) .
O102 N100 1.260(4) .
N21B C21B 1.335(4) .
N21B C16B 1.461(4) .
N21B H21B 0.8600 .
N21A C21A 1.341(4) .
N21A C16A 1.455(4) .
N21A H21A 0.8600 .
N11B C12B 1.355(4) .
N11B C13B 1.355(4) .
C11B C12B 1.378(4) .
C11B C15B 1.399(5) .
C11B C16B 1.514(5) .
C11A C12A 1.378(4) .
C11A C15A 1.397(5) .
C11A C16A 1.516(4) .
C26B C25B 1.377(4) .
C26B C24B 1.408(4) 2_455
C26B H26B 0.9300 .
C24B C25B 1.400(4) .
C24B C23B 1.466(4) .
C22B C23B 1.323(5) .
C22B C21B 1.486(4) .
C22B H22B 0.9300 .
C23B H23B 0.9300 .
C25B H25B 0.9300 .
C15B C14B 1.389(5) .
C15B H15B 0.9300 .
C22A C23A 1.320(5) .
C22A C21A 1.484(4) .
C22A H22A 0.9300 .
C15A C14A 1.380(4) .
C15A H15A 0.9300 .
C26A C25A 1.382(4) 2_787
C26A C24A 1.403(5) .
C26A H26A 0.9300 .
C23A C24A 1.468(4) .
C23A H23A 0.9300 .
C12A H12A 0.9300 .
C12B H12B 0.9300 .
C25A C24A 1.400(5) .
C25A H25A 0.9300 .
C14B C13B 1.376(5) .
C14B H14B 0.9300 .
C13B H13B 0.9300 .
C13A C14A 1.377(5) .
C13A H13A 0.9300 .
C16A H16A 0.9700 .
C16A H16B 0.9700 .
C16B H16C 0.9700 .
C16B H16D 0.9700 .
C14A H14A 0.9300 .
O1W H1WA 0.8498 .
O1W H1WB 0.8502 .
