#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:42:48 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062782.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_7062782
loop_
_publ_author_name
'Gahlaut, Puneet Singh'
'Gautam, Deepak'
'Shekhawat, Bhawana'
'Kushwaha, Shivani'
'Jana, Barun'
_publ_section_title
;
 Simultaneous N2 and N3 coordination of inverse triazolyl-pyridine ligands
 in Ag(i) complexes: synthesis, structure, and application in the A3
 coupling reaction to propargylamine under solvent free and low catalyst
 loading conditions
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19953
_journal_page_last               19962
_journal_paper_doi               10.1039/D3NJ03820C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C30 H28 Ag2 N10 O8'
_chemical_formula_weight         872.36
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                75.9390(10)
_cell_angle_beta                 85.8430(10)
_cell_angle_gamma                85.5180(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1071(2)
_cell_length_b                   9.7716(3)
_cell_length_c                   11.4905(3)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.47
_cell_volume                     770.53(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20614
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.471
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+0.4123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3726
_reflns_number_total             3799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03820c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7062781--7062782.cif.'
_cod_database_code               7062782
_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
Ag1 Ag 0.42427(2) 0.93582(2) 0.34731(2) 0.01533(4) Uani 1 1 d . . . . .
O1 O 0.75357(13) 0.44713(9) 0.43879(8) 0.01454(17) Uani 1 1 d . . . . .
N3 N 0.62129(15) 0.80151(11) 0.47459(9) 0.01279(19) Uani 1 1 d . . . . .
O2 O 0.14041(16) 0.82811(11) 0.30281(10) 0.0252(2) Uani 1 1 d . . . . .
O3 O 0.36886(16) 0.75303(13) 0.19452(11) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.68390(15) 0.86968(11) 0.79628(9) 0.01267(19) Uani 1 1 d . . . . .
N2 N 0.63325(15) 0.84320(11) 0.57415(9) 0.01294(19) Uani 1 1 d . . . . .
O4 O 0.08754(16) 0.67651(11) 0.20138(10) 0.0262(2) Uani 1 1 d . . . . .
N1 N 0.70962(14) 0.73309(10) 0.65393(9) 0.01058(18) Uani 1 1 d . . . . .
N5 N 0.19936(16) 0.75180(11) 0.23240(10) 0.0170(2) Uani 1 1 d . . . . .
C10 C 0.74920(17) 0.61965(12) 0.60487(11) 0.0125(2) Uani 1 1 d . . . . .
H10 H 0.803521 0.531293 0.641212 0.015 Uiso 1 1 calc R U . . .
C11 C 0.73182(16) 0.74358(12) 0.77421(10) 0.0110(2) Uani 1 1 d . . . . .
C9 C 0.69102(16) 0.66499(12) 0.49007(11) 0.0117(2) Uani 1 1 d . . . . .
C15 C 0.70132(18) 0.88313(13) 0.90856(11) 0.0147(2) Uani 1 1 d . . . . .
H15 H 0.668327 0.970437 0.925665 0.018 Uiso 1 1 calc R U . . .
C7 C 0.71406(18) 0.30099(14) 0.17361(12) 0.0161(2) Uani 1 1 d . . . . .
H7 H 0.671579 0.327827 0.096170 0.019 Uiso 1 1 calc R U . . .
C8 C 0.69274(18) 0.59105(13) 0.39071(11) 0.0139(2) Uani 1 1 d . . . . .
H8A H 0.567248 0.597184 0.361054 0.017 Uiso 1 1 calc R U . . .
H8B H 0.778666 0.633857 0.324767 0.017 Uiso 1 1 calc R U . . .
C6 C 0.69775(17) 0.39938(13) 0.24503(11) 0.0142(2) Uani 1 1 d . . . . .
H6 H 0.644082 0.490067 0.215727 0.017 Uiso 1 1 calc R U . . .
C5 C 0.76303(17) 0.35940(13) 0.36042(11) 0.0129(2) Uani 1 1 d . . . . .
C13 C 0.81509(18) 0.64298(14) 0.97385(11) 0.0164(2) Uani 1 1 d . . . . .
H13 H 0.859905 0.567375 1.033422 0.020 Uiso 1 1 calc R U . . .
C12 C 0.79710(17) 0.62598(13) 0.85876(11) 0.0139(2) Uani 1 1 d . . . . .
H12 H 0.827461 0.539608 0.839324 0.017 Uiso 1 1 calc R U . . .
C2 C 0.79195(18) 0.16450(14) 0.21536(12) 0.0165(2) Uani 1 1 d . . . . .
C4 C 0.84262(18) 0.22314(13) 0.40426(11) 0.0146(2) Uani 1 1 d . . . . .
H4A H 0.886619 0.196707 0.481318 0.017 Uiso 1 1 calc R U . . .
C14 C 0.76598(19) 0.77322(14) 0.99980(11) 0.0166(2) Uani 1 1 d . . . . .
H14 H 0.776364 0.786099 1.076597 0.020 Uiso 1 1 calc R U . . .
C3 C 0.85579(18) 0.12689(13) 0.33194(12) 0.0156(2) Uani 1 1 d . . . . .
H3A H 0.908023 0.035862 0.361682 0.019 Uiso 1 1 calc R U . . .
C1 C 0.8050(2) 0.05943(15) 0.13767(14) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.694099 0.006273 0.153018 0.032 Uiso 1 1 calc R U . . .
H1B H 0.914994 -0.003726 0.156007 0.032 Uiso 1 1 calc R U . . .
H1C H 0.814243 0.108924 0.054558 0.032 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
N3 Ag1 N4 157.84(4) . 2_676 ?
N3 Ag1 O2 117.91(4) . . ?
N4 Ag1 O2 83.88(4) 2_676 . ?
N3 Ag1 N2 103.22(3) . 2_676 ?
N4 Ag1 N2 66.99(3) 2_676 2_676 ?
O2 Ag1 N2 116.76(3) . 2_676 ?
C5 O1 C8 116.16(9) . . ?
N2 N3 C9 109.67(10) . . ?
N2 N3 Ag1 114.32(8) . . ?
C9 N3 Ag1 132.85(8) . . ?
N5 O2 Ag1 105.56(8) . . ?
C11 N4 C15 117.29(11) . . ?
C11 N4 Ag1 123.71(8) . 2_676 ?
C15 N4 Ag1 118.99(8) . 2_676 ?
N3 N2 N1 106.80(10) . . ?
N3 N2 Ag1 139.80(8) . 2_676 ?
N1 N2 Ag1 113.27(7) . 2_676 ?
N2 N1 C10 111.02(10) . . ?
N2 N1 C11 120.04(10) . . ?
C10 N1 C11 128.88(10) . . ?
O4 N5 O3 121.25(12) . . ?
O4 N5 O2 119.41(12) . . ?
O3 N5 O2 119.34(12) . . ?
N1 C10 C9 104.47(10) . . ?
N4 C11 C12 124.61(11) . . ?
N4 C11 N1 115.64(10) . . ?
C12 C11 N1 119.74(10) . . ?
N3 C9 C10 108.03(10) . . ?
N3 C9 C8 120.70(11) . . ?
C10 C9 C8 131.27(11) . . ?
N4 C15 C14 123.02(11) . . ?
C2 C7 C6 121.76(12) . . ?
O1 C8 C9 107.04(10) . . ?
C5 C6 C7 119.01(12) . . ?
O1 C5 C4 115.63(11) . . ?
O1 C5 C6 124.04(11) . . ?
C4 C5 C6 120.33(11) . . ?
C12 C13 C14 119.83(12) . . ?
C11 C12 C13 116.94(11) . . ?
C7 C2 C3 118.04(11) . . ?
C7 C2 C1 120.87(12) . . ?
C3 C2 C1 121.08(12) . . ?
C5 C4 C3 119.58(12) . . ?
C15 C14 C13 118.29(12) . . ?
C4 C3 C2 121.27(12) . . ?
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 N3 2.2134(10) . ?
Ag1 N4 2.3146(10) 2_676 ?
Ag1 O2 2.4864(11) . ?
Ag1 N2 2.5296(10) 2_676 ?
O1 C5 1.3811(14) . ?
O1 C8 1.4255(14) . ?
N3 N2 1.3145(14) . ?
N3 C9 1.3605(15) . ?
O2 N5 1.2575(15) . ?
O3 N5 1.2508(16) . ?
N4 C11 1.3313(15) . ?
N4 C15 1.3436(16) . ?
N2 N1 1.3395(14) . ?
O4 N5 1.2489(15) . ?
N1 C10 1.3630(15) . ?
N1 C11 1.4312(15) . ?
C10 C9 1.3688(17) . ?
C11 C12 1.3854(16) . ?
C9 C8 1.4910(16) . ?
C15 C14 1.3817(18) . ?
C7 C2 1.3883(19) . ?
C7 C6 1.4013(17) . ?
C6 C5 1.3910(17) . ?
C5 C4 1.3944(17) . ?
C13 C12 1.3882(17) . ?
C13 C14 1.3894(18) . ?
C2 C3 1.3994(19) . ?
C2 C1 1.5094(17) . ?
C4 C3 1.3923(17) . ?
