#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050570.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_7050570
loop_
_publ_author_name
'Patra, Goutam Kumar'
'Goldberg, Israel'
_publ_section_title
;
 The synthesis and characterization of a series of bis-bidentate Schiff
 base ligands and their coordination complexes with silver(i),
 copper(i) and zinc(ii) d10 metal ionsElectronic supplementary
 information (ESI) available: Views of the crystal structures of
 ligands of 1, 2 and 3. See http://www.rsc.org/suppdata/nj/b3/b301632c/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1124
_journal_paper_doi               10.1039/b301632c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         '(C22 H18 N4), (Ag Cl O4), (C2 H3 N)'
_chemical_formula_sum            'C24 H21 Ag Cl N5 O4'
_chemical_formula_weight         586.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4500(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1870(3)
_cell_length_b                   13.8900(2)
_cell_length_c                   20.1180(4)
_cell_measurement_reflns_used    4409
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.12
_cell_volume                     4848.27(14)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5748
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_correction_T_min  0.7249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+2.2330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                4409
_reflns_number_total             5748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301632c.txt
_cod_data_source_block           Complex-1a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.012555(11) 0.091912(14) -0.165001(11) 0.02116(8) Uani 1 1 d . . .
N1 N 0.04138(13) 0.25839(15) -0.16550(11) 0.0181(5) Uani 1 1 d . . .
C2 C -0.00165(15) 0.33639(19) -0.15957(13) 0.0185(5) Uani 1 1 d . . .
C3 C -0.07640(15) 0.32198(19) -0.15365(14) 0.0212(6) Uani 1 1 d . . .
H3 H -0.0950 0.2584 -0.1518 0.025 Uiso 1 1 calc R . .
C4 C -0.12207(17) 0.3991(2) -0.15058(16) 0.0267(6) Uani 1 1 d . . .
H4 H -0.1724 0.3887 -0.1472 0.032 Uiso 1 1 calc R . .
C5 C -0.09481(18) 0.4941(2) -0.15247(17) 0.0330(7) Uani 1 1 d . . .
H5 H -0.1268 0.5471 -0.1498 0.040 Uiso 1 1 calc R . .
C6 C -0.02321(19) 0.5100(2) -0.15807(17) 0.0322(7) Uani 1 1 d . . .
H6 H -0.0057 0.5742 -0.1598 0.039 Uiso 1 1 calc R . .
C7 C 0.02559(17) 0.4318(2) -0.16141(14) 0.0251(6) Uani 1 1 d . . .
C8 C 0.09990(17) 0.4446(2) -0.16832(15) 0.0278(6) Uani 1 1 d . . .
H8 H 0.1200 0.5075 -0.1695 0.033 Uiso 1 1 calc R . .
C9 C 0.14247(16) 0.3657(2) -0.17334(15) 0.0254(6) Uani 1 1 d . . .
H9 H 0.1928 0.3729 -0.1776 0.031 Uiso 1 1 calc R . .
C10 C 0.11106(15) 0.27336(19) -0.17212(14) 0.0206(6) Uani 1 1 d . . .
C11 C 0.15517(16) 0.1880(2) -0.18124(14) 0.0222(6) Uani 1 1 d . . .
H11 H 0.2044 0.1971 -0.1877 0.027 Uiso 1 1 calc R . .
N12 N 0.13011(12) 0.10282(15) -0.18086(11) 0.0182(5) Uani 1 1 d . . .
C13 C 0.17690(15) 0.0240(2) -0.19402(14) 0.0232(6) Uani 1 1 d . . .
H13A H 0.2001 -0.0116 -0.1501 0.028 Uiso 1 1 calc R . .
H13B H 0.2194 0.0508 -0.2097 0.028 Uiso 1 1 calc R . .
C14 C -0.12988(16) -0.04515(19) -0.25110(14) 0.0231(6) Uani 1 1 d . . .
H14A H -0.1636 -0.0972 -0.2434 0.028 Uiso 1 1 calc R . .
H14B H -0.0889 -0.0748 -0.2675 0.028 Uiso 1 1 calc R . .
N15 N -0.09503(12) 0.00609(15) -0.18565(11) 0.0183(5) Uani 1 1 d . . .
C16 C -0.12557(15) -0.00208(18) -0.13710(14) 0.0215(6) Uani 1 1 d . . .
H16 H -0.1692 -0.0427 -0.1438 0.026 Uiso 1 1 calc R . .
C17 C -0.09531(15) 0.04965(19) -0.07033(14) 0.0212(6) Uani 1 1 d . . .
C18 C -0.13675(18) 0.0484(2) -0.02127(16) 0.0319(7) Uani 1 1 d . . .
H18 H -0.1836 0.0134 -0.0305 0.038 Uiso 1 1 calc R . .
C19 C -0.1085(2) 0.0981(2) 0.03966(16) 0.0361(8) Uani 1 1 d . . .
H19 H -0.1361 0.0986 0.0730 0.043 Uiso 1 1 calc R . .
C20 C -0.03863(19) 0.1483(2) 0.05301(15) 0.0302(7) Uani 1 1 d . . .
C21 C -0.0042(2) 0.1996(2) 0.11559(17) 0.0435(9) Uani 1 1 d . . .
H21 H -0.0292 0.2020 0.1508 0.052 Uiso 1 1 calc R . .
C22 C 0.0642(3) 0.2452(2) 0.12530(17) 0.0457(10) Uani 1 1 d . . .
H22 H 0.0869 0.2787 0.1676 0.055 Uiso 1 1 calc R . .
C23 C 0.1017(2) 0.2434(2) 0.07376(17) 0.0409(8) Uani 1 1 d . . .
H23 H 0.1492 0.2765 0.0813 0.049 Uiso 1 1 calc R . .
C24 C 0.07041(19) 0.1945(2) 0.01270(16) 0.0325(7) Uani 1 1 d . . .
H24 H 0.0963 0.1937 -0.0219 0.039 Uiso 1 1 calc R . .
C25 C 0.00010(17) 0.14535(19) 0.00114(14) 0.0243(6) Uani 1 1 d . . .
N26 N -0.02921(13) 0.09586(14) -0.05964(11) 0.0187(5) Uani 1 1 d . . .
Cl Cl 0.30015(4) 0.20687(5) 0.67952(4) 0.02408(15) Uani 1 1 d . . .
O1 O 0.38202(12) 0.19414(16) 0.70090(11) 0.0347(5) Uani 1 1 d . . .
O2 O 0.27584(14) 0.23861(16) 0.73759(12) 0.0411(6) Uani 1 1 d . . .
O3 O 0.26466(14) 0.11721(18) 0.65410(16) 0.0578(8) Uani 1 1 d . . .
O4 O 0.28038(16) 0.27948(19) 0.62665(14) 0.0553(7) Uani 1 1 d . . .
N27 N 0.70017(18) 0.0398(2) 0.52544(17) 0.0490(8) Uani 1 1 d . . .
C28 C 0.67310(19) -0.0322(3) 0.50711(17) 0.0384(8) Uani 1 1 d . . .
C29 C 0.6407(2) -0.1270(3) 0.48413(19) 0.0508(9) Uani 1 1 d . . .
H29A H 0.6725 -0.1767 0.5139 0.076 Uiso 1 1 calc R . .
H29B H 0.6398 -0.1375 0.4357 0.076 Uiso 1 1 calc R . .
H29C H 0.5881 -0.1306 0.4874 0.076 Uiso 1 1 calc R . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N15 Ag N12 145.82(8) . . ?
N15 Ag N1 134.90(8) . . ?
N12 Ag N1 73.40(8) . . ?
N15 Ag N26 71.97(8) . . ?
N12 Ag N26 132.12(8) . . ?
N1 Ag N26 96.18(7) . . ?
N15 Ag Ag 88.05(6) . 2_554 ?
N12 Ag Ag 72.39(6) . 2_554 ?
N1 Ag Ag 87.59(5) . 2_554 ?
N26 Ag Ag 155.26(5) . 2_554 ?
C10 N1 C2 118.3(2) . . ?
C10 N1 Ag 111.80(17) . . ?
C2 N1 Ag 129.90(17) . . ?
N1 C2 C3 119.1(2) . . ?
N1 C2 C7 121.8(2) . . ?
C3 C2 C7 119.1(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 122.7(3) . . ?
C8 C7 C2 118.2(3) . . ?
C6 C7 C2 119.1(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N1 C10 C9 123.3(2) . . ?
N1 C10 C11 117.2(2) . . ?
C9 C10 C11 119.5(2) . . ?
N12 C11 C10 122.7(2) . . ?
N12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 N12 C13 117.9(2) . . ?
C11 N12 Ag 114.85(18) . . ?
C13 N12 Ag 127.12(16) . . ?
N12 C13 C14 112.0(2) . 2_554 ?
N12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 2_554 . ?
N12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 2_554 . ?
H13A C13 H13B 107.9 . . ?
N15 C14 C13 110.1(2) . 2_554 ?
N15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 2_554 . ?
N15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 2_554 . ?
H14A C14 H14B 108.1 . . ?
C16 N15 C14 118.6(2) . . ?
C16 N15 Ag 118.02(18) . . ?
C14 N15 Ag 123.28(16) . . ?
N15 C16 C17 121.9(2) . . ?
N15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
N26 C17 C18 122.9(3) . . ?
N26 C17 C16 117.2(2) . . ?
C18 C17 C16 119.9(3) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 123.6(3) . . ?
C19 C20 C25 117.6(3) . . ?
C21 C20 C25 118.8(3) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N26 C25 C24 119.0(3) . . ?
N26 C25 C20 121.7(3) . . ?
C24 C25 C20 119.3(3) . . ?
C17 N26 C25 118.8(2) . . ?
C17 N26 Ag 110.49(17) . . ?
C25 N26 Ag 130.22(18) . . ?
O3 Cl O4 111.30(18) . . ?
O3 Cl O1 108.56(14) . . ?
O4 Cl O1 108.49(15) . . ?
O3 Cl O2 110.07(16) . . ?
O4 Cl O2 108.54(15) . . ?
O1 Cl O2 109.85(14) . . ?
N27 C28 C29 178.0(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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
Ag N15 2.221(2) . ?
Ag N12 2.259(2) . ?
Ag N1 2.372(2) . ?
Ag N26 2.457(2) . ?
Ag Ag 3.3119(4) 2_554 ?
N1 C10 1.330(3) . ?
N1 C2 1.362(3) . ?
C2 C3 1.414(4) . ?
C2 C7 1.420(4) . ?
C3 C4 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C8 C9 1.364(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.473(4) . ?
C11 N12 1.269(3) . ?
C11 H11 0.9500 . ?
N12 C13 1.459(3) . ?
C13 C14 1.519(4) 2_554 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N15 1.463(3) . ?
C14 C13 1.519(4) 2_554 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N15 C16 1.265(3) . ?
C16 C17 1.477(4) . ?
C16 H16 0.9500 . ?
C17 N26 1.322(3) . ?
C17 C18 1.410(4) . ?
C18 C19 1.366(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.418(5) . ?
C20 C25 1.424(4) . ?
C21 C22 1.357(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(4) . ?
C24 H24 0.9500 . ?
C25 N26 1.364(3) . ?
Cl O3 1.425(2) . ?
Cl O4 1.431(2) . ?
Cl O1 1.432(2) . ?
Cl O2 1.437(2) . ?
N27 C28 1.127(5) . ?
C28 C29 1.461(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
