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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/77/1517754.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_1517754
loop_
_publ_author_name
'Anindita Mukherjee'
'Amal Dutta'
'Atish Dipankar Jana'
'Goutam K. Patra'
_publ_section_title
;
 Copper(I) and silver(I) coordination assemblies of imino-pyridyl and
 azino-pyridyl ligands: Syntheses, crystal structures, spectroscopic and
 photophysical properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              131
_journal_page_last               143
_journal_volume                  404
_journal_year                    2013
_chemical_formula_sum            'C27 H21 Ag N6 O3'
_chemical_formula_weight         585.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.677(2)
_cell_angle_beta                 91.472(2)
_cell_angle_gamma                103.078(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4488(11)
_cell_length_b                   11.1247(11)
_cell_length_c                   11.2975(12)
_cell_measurement_temperature    298(2)
_cell_volume                     1226.3(2)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3, Ortep32v'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                3697
_reflns_number_total             4316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-131-143-5.cif
_cod_data_source_block           gp001_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517754
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.13858(2) 1.33976(3) 0.98115(3) 0.07013(17) Uani 1 1 d .
N1 N 0.3204(2) 1.3910(2) 0.8920(2) 0.0460(5) Uani 1 1 d .
C2 C 0.3732(3) 1.5129(3) 0.8968(3) 0.0472(7) Uani 1 1 d .
H2 H 0.3295 1.5749 0.9355 0.057 Uiso 1 1 calc R
C3 C 0.4884(3) 1.5519(3) 0.8479(3) 0.0508(7) Uani 1 1 d .
H3 H 0.5214 1.6384 0.8532 0.061 Uiso 1 1 calc R
C4 C 0.5555(3) 1.4606(3) 0.7902(3) 0.0473(6) Uani 1 1 d .
H4 H 0.6338 1.4847 0.7558 0.057 Uiso 1 1 calc R
C5 C 0.5034(3) 1.3334(2) 0.7849(2) 0.0393(6) Uani 1 1 d .
C6 C 0.3853(3) 1.3030(3) 0.8362(3) 0.0444(6) Uani 1 1 d .
H6 H 0.3492 1.2172 0.8316 0.053 Uiso 1 1 calc R
C7 C 0.5713(3) 1.2345(3) 0.7254(2) 0.0413(6) Uani 1 1 d .
H7 H 0.6495 1.2594 0.6912 0.050 Uiso 1 1 calc R
N8 N 0.5278(2) 1.1157(2) 0.7183(2) 0.0440(5) Uani 1 1 d .
N9 N 0.6063(2) 1.0423(2) 0.6484(2) 0.0318(5) Uani 1 1 d .
C10 C 0.5885(3) 0.9276(2) 0.6576(2) 0.0380(6) Uani 1 1 d .
C11 C 0.6642(3) 0.8430(3) 0.5797(2) 0.0407(6) Uani 1 1 d .
C12 C 0.7590(3) 0.8902(3) 0.5093(3) 0.0516(7) Uani 1 1 d .
H12 H 0.7771 0.9766 0.5117 0.062 Uiso 1 1 calc R
C13 C 0.8272(3) 0.8093(4) 0.4352(3) 0.0623(9) Uani 1 1 d .
H13 H 0.8910 0.8422 0.3887 0.075 Uiso 1 1 calc R
C14 C 0.8012(4) 0.6816(4) 0.4301(3) 0.0635(9) Uani 1 1 d .
H14 H 0.8472 0.6280 0.3804 0.076 Uiso 1 1 calc R
C15 C 0.7078(4) 0.6334(3) 0.4981(4) 0.0689(10) Uani 1 1 d .
H15 H 0.6900 0.5465 0.4940 0.083 Uiso 1 1 calc R
C16 C 0.6385(3) 0.7126(3) 0.5737(3) 0.0548(7) Uani 1 1 d .
H16 H 0.5753 0.6787 0.6201 0.066 Uiso 1 1 calc R
C17 C 0.4959(3) 0.8738(2) 0.7404(2) 0.0373(6) Uani 1 1 d .
C18 C 0.3617(3) 0.8003(2) 0.6889(2) 0.0401(6) Uani 1 1 d .
C19 C 0.2825(3) 0.7248(3) 0.7534(3) 0.0496(7) Uani 1 1 d .
H19 H 0.3144 0.7231 0.8304 0.060 Uiso 1 1 calc R
C20 C 0.1586(3) 0.6538(3) 0.7041(4) 0.0633(9) Uani 1 1 d .
H20 H 0.1069 0.6033 0.7470 0.076 Uiso 1 1 calc R
C21 C 0.1108(3) 0.6573(3) 0.5907(4) 0.0710(11) Uani 1 1 d .
H21 H 0.0271 0.6078 0.5569 0.085 Uiso 1 1 calc R
C22 C 0.1851(3) 0.7329(4) 0.5263(3) 0.0660(9) Uani 1 1 d .
H22 H 0.1510 0.7359 0.4505 0.079 Uiso 1 1 calc R
C23 C 0.3103(3) 0.8041(3) 0.5754(3) 0.0529(7) Uani 1 1 d .
H23 H 0.3609 0.8550 0.5322 0.063 Uiso 1 1 calc R
N24 N 0.5321(2) 0.8838(2) 0.8536(2) 0.0413(5) Uani 1 1 d .
N25 N 0.6639(2) 0.9543(2) 0.8904(2) 0.0439(5) Uani 1 1 d .
C26 C 0.6939(3) 0.9709(3) 1.0044(3) 0.0425(6) Uani 1 1 d .
H26 H 0.6311 0.9364 1.0508 0.051 Uiso 1 1 calc R
C27 C 0.8245(3) 1.0425(3) 1.0641(2) 0.0427(6) Uani 1 1 d .
C28 C 0.8702(3) 1.0296(3) 1.1769(3) 0.0538(7) Uani 1 1 d .
H28 H 0.8178 0.9747 1.2153 0.065 Uiso 1 1 calc R
C29 C 0.9946(4) 1.1002(3) 1.2295(3) 0.0611(9) Uani 1 1 d .
H29 H 1.0280 1.0921 1.3032 0.073 Uiso 1 1 calc R
C30 C 1.0683(3) 1.1823(3) 1.1719(3) 0.0584(8) Uani 1 1 d .
H30 H 1.1523 1.2289 1.2079 0.070 Uiso 1 1 calc R
N31 N 1.0245(3) 1.1985(2) 1.0655(2) 0.0520(6) Uani 1 1 d .
C32 C 0.9058(3) 1.1282(3) 1.0133(3) 0.0455(6) Uani 1 1 d .
H32 H 0.8759 1.1372 0.9387 0.055 Uiso 1 1 calc R
N33 N 0.9054(3) 0.4015(3) 0.8419(3) 0.0656(8) Uani 1 1 d .
O34 O 0.8688(4) 0.4058(4) 0.9457(4) 0.1204(13) Uani 1 1 d .
O35 O 0.9710(4) 0.3273(4) 0.7960(3) 0.1076(12) Uani 1 1 d .
O36 O 0.8729(3) 0.4731(3) 0.7869(4) 0.0977(10) 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 0.0033 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'
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'
Ag Ag -0.8971 1.1015 '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
N31 Ag1 N1 144.50(10) 1_455 .
C2 N1 C6 117.4(3) . .
C2 N1 Ag1 120.4(2) . .
C6 N1 Ag1 122.17(19) . .
N1 C2 C3 123.4(3) . .
N1 C2 H2 118.3 . .
C3 C2 H2 118.3 . .
C2 C3 C4 119.1(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 118.6(3) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 118.1(3) . .
C4 C5 C7 120.2(3) . .
C6 C5 C7 121.7(2) . .
N1 C6 C5 123.4(3) . .
N1 C6 H6 118.3 . .
C5 C6 H6 118.3 . .
N8 C7 C5 122.9(3) . .
N8 C7 H7 118.6 . .
C5 C7 H7 118.6 . .
C7 N8 N9 110.5(2) . .
C10 N9 N8 115.0(2) . .
C9 C10 C11 117.1(2) . .
C9 C10 C17 124.2(2) . .
C11 C10 C17 118.6(2) . .
C12 C11 C16 118.5(3) . .
C12 C11 C10 121.2(3) . .
C16 C11 C10 120.3(3) . .
C11 C12 C13 120.5(3) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 120.5(3) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 119.8(3) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 120.9(3) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C15 C16 C11 119.9(3) . .
C15 C16 H16 120.1 . .
C11 C16 H16 120.1 . .
N24 C17 C18 118.6(2) . .
N24 C17 C10 122.4(2) . .
C18 C17 C10 118.9(2) . .
C23 C18 C19 118.6(3) . .
C23 C18 C17 120.8(3) . .
C19 C18 C17 120.6(3) . .
C20 C19 C18 120.6(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 119.7(3) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C22 121.1(3) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C23 119.3(3) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C22 C23 C18 120.6(3) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
C17 N24 N25 112.8(2) . .
C26 N25 N24 111.5(2) . .
N25 C26 C27 121.5(3) . .
N25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C32 C27 C28 117.9(3) . .
C32 C27 C26 121.1(2) . .
C28 C27 C26 121.0(3) . .
C29 C28 C27 118.5(3) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
C30 C29 C28 119.4(3) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
N31 C30 C29 122.8(3) . .
N31 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
C32 N31 C30 117.8(3) . .
C32 N31 Ag1 119.9(2) . 1_655
C30 N31 Ag1 122.3(2) . 1_655
N31 C32 C27 123.6(3) . .
N31 C32 H32 118.2 . .
C27 C32 H32 118.2 . .
O35 N33 O36 121.4(4) . .
O35 N33 O34 120.0(4) . .
O36 N33 O34 118.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N31 2.195(3) 1_455
Ag1 N1 2.206(3) .
N1 C2 1.329(4) .
N1 C6 1.343(4) .
C2 C3 1.367(5) .
C2 H2 0.9300 .
C3 C4 1.392(4) .
C3 H3 0.9300 .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.388(4) .
C5 C7 1.464(4) .
C6 H6 0.9300 .
C7 N8 1.276(4) .
C7 H7 0.9300 .
N8 N9 1.397(3) .
N9 C10 1.281(3) .
C10 C11 1.487(4) .
C10 C17 1.502(4) .
C11 C12 1.385(4) .
C11 C16 1.397(4) .
C12 C13 1.390(4) .
C12 H12 0.9300 .
C13 C14 1.370(6) .
C13 H13 0.9300 .
C14 C15 1.362(6) .
C14 H14 0.9300 .
C15 C16 1.395(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N24 1.292(3) .
C17 C18 1.468(4) .
C18 C23 1.393(4) .
C18 C19 1.403(4) .
C19 C20 1.369(5) .
C19 H19 0.9300 .
C20 C21 1.376(6) .
C20 H20 0.9300 .
C21 C22 1.380(6) .
C21 H21 0.9300 .
C22 C23 1.380(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
N24 N25 1.410(3) .
N25 C26 1.272(4) .
C26 C27 1.457(4) .
C26 H26 0.9300 .
C27 C32 1.383(4) .
C27 C28 1.404(4) .
C28 C29 1.380(5) .
C28 H28 0.9300 .
C29 C30 1.371(5) .
C29 H29 0.9300 .
C30 N31 1.346(4) .
C30 H30 0.9300 .
N31 C32 1.331(4) .
N31 Ag1 2.195(3) 1_655
C32 H32 0.9300 .
N33 O35 1.209(4) .
N33 O36 1.231(4) .
N33 O34 1.235(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O34 0.93 2.52 3.282(5) 139.9 2_677
C4 H4 O36 0.93 2.55 3.290(5) 136.6 1_565
