#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050568.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_7050568
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         '(C34 H24 N6), (C H2 Cl2)'
_chemical_formula_sum            'C35 H26 Cl2 N6'
_chemical_formula_weight         601.52
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.4540(6)
_cell_angle_beta                 102.7070(7)
_cell_angle_gamma                112.4550(13)
_cell_formula_units_Z            2
_cell_length_a                   9.73700(10)
_cell_length_b                   11.4350(2)
_cell_length_c                   14.9620(3)
_cell_measurement_reflns_used    4463
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.37
_cell_volume                     1490.79(5)
_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    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega 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    0.0686
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6977
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.9164
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallelpiped rods'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0659P)²+0.4491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                4463
_reflns_number_total             6977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301632c.txt
_cod_data_source_block           Ligand-2
_cod_original_cell_volume        1490.79(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050568
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.47644(17) -0.10282(15) 0.38496(11) 0.0184(4) Uani 1 1 d . . .
C2 C 0.3501(2) -0.10942(18) 0.41441(14) 0.0192(4) Uani 1 1 d . . .
C3 C 0.2930(2) -0.2038(2) 0.47151(15) 0.0234(5) Uani 1 1 d . . .
H3 H 0.3427 -0.2598 0.4889 0.028 Uiso 1 1 calc R . .
C4 C 0.1663(2) -0.2147(2) 0.50188(16) 0.0305(5) Uani 1 1 d . . .
H4 H 0.1288 -0.2780 0.5404 0.037 Uiso 1 1 calc R . .
C5 C 0.0911(3) -0.1324(2) 0.47636(17) 0.0326(5) Uani 1 1 d . . .
H5 H 0.0035 -0.1405 0.4980 0.039 Uiso 1 1 calc R . .
C6 C 0.1429(2) -0.0414(2) 0.42087(16) 0.0285(5) Uani 1 1 d . . .
H6 H 0.0904 0.0127 0.4036 0.034 Uiso 1 1 calc R . .
C7 C 0.2743(2) -0.02657(19) 0.38872(14) 0.0216(4) Uani 1 1 d . . .
C8 C 0.3335(2) 0.06511(19) 0.33070(15) 0.0231(4) Uani 1 1 d . . .
H8 H 0.2861 0.1224 0.3121 0.028 Uiso 1 1 calc R . .
C9 C 0.4584(2) 0.07138(19) 0.30139(14) 0.0210(4) Uani 1 1 d . . .
H9 H 0.4989 0.1325 0.2621 0.025 Uiso 1 1 calc R . .
C10 C 0.5275(2) -0.01493(18) 0.33046(14) 0.0182(4) Uani 1 1 d . . .
C11 C 0.6604(2) -0.01192(18) 0.29832(13) 0.0179(4) Uani 1 1 d . . .
H11 H 0.7051 -0.0711 0.3160 0.021 Uiso 1 1 calc R . .
N12 N 0.71518(18) 0.07119(16) 0.24630(12) 0.0205(4) Uani 1 1 d . . .
N13 N 0.83543(18) 0.05819(15) 0.21547(12) 0.0197(4) Uani 1 1 d . . .
C14 C 0.9026(2) 0.15325(18) 0.17422(13) 0.0160(4) Uani 1 1 d . . .
C15 C 0.8572(2) 0.26632(18) 0.16617(14) 0.0171(4) Uani 1 1 d . . .
N16 N 0.92086(18) 0.36363(16) 0.22868(11) 0.0196(4) Uani 1 1 d . . .
N17 N 1.03303(18) 0.34829(16) 0.29907(12) 0.0204(4) Uani 1 1 d . . .
C18 C 1.0729(2) 0.42265(18) 0.37357(14) 0.0192(4) Uani 1 1 d . . .
H18 H 1.0270 0.4817 0.3784 0.023 Uiso 1 1 calc R . .
C19 C 1.1896(2) 0.41651(18) 0.45173(14) 0.0175(4) Uani 1 1 d . . .
C20 C 1.2567(2) 0.32711(19) 0.44464(15) 0.0211(4) Uani 1 1 d . . .
H20 H 1.2268 0.2714 0.3893 0.025 Uiso 1 1 calc R . .
C21 C 1.3649(2) 0.32231(19) 0.51840(15) 0.0223(4) Uani 1 1 d . . .
H21 H 1.4087 0.2614 0.5156 0.027 Uiso 1 1 calc R . .
C22 C 1.4109(2) 0.40911(18) 0.59890(14) 0.0200(4) Uani 1 1 d . . .
C23 C 1.5280(2) 0.4160(2) 0.67674(15) 0.0258(5) Uani 1 1 d . . .
H23 H 1.5764 0.3579 0.6772 0.031 Uiso 1 1 calc R . .
C24 C 1.5719(2) 0.5053(2) 0.75097(16) 0.0308(5) Uani 1 1 d . . .
H24 H 1.6534 0.5113 0.8018 0.037 Uiso 1 1 calc R . .
C25 C 1.4968(3) 0.5889(2) 0.75263(16) 0.0316(5) Uani 1 1 d . . .
H25 H 1.5274 0.6500 0.8050 0.038 Uiso 1 1 calc R . .
C26 C 1.3805(2) 0.5831(2) 0.67975(15) 0.0276(5) Uani 1 1 d . . .
H26 H 1.3292 0.6385 0.6824 0.033 Uiso 1 1 calc R . .
C27 C 1.3367(2) 0.49461(19) 0.60050(14) 0.0197(4) Uani 1 1 d . . .
N28 N 1.22495(18) 0.49621(15) 0.52688(12) 0.0201(4) Uani 1 1 d . . .
C29 C 1.0238(2) 0.15136(18) 0.13062(13) 0.0171(4) Uani 1 1 d . . .
C30 C 1.0931(2) 0.24948(19) 0.08130(14) 0.0218(4) Uani 1 1 d . . .
H30 H 1.0649 0.3204 0.0772 0.026 Uiso 1 1 calc R . .
C31 C 1.2032(2) 0.2438(2) 0.03815(16) 0.0266(5) Uani 1 1 d . . .
H31 H 1.2497 0.3106 0.0043 0.032 Uiso 1 1 calc R . .
C32 C 1.2454(2) 0.1410(2) 0.04433(15) 0.0260(5) Uani 1 1 d . . .
H32 H 1.3211 0.1375 0.0149 0.031 Uiso 1 1 calc R . .
C33 C 1.1774(2) 0.0435(2) 0.09339(15) 0.0256(5) Uani 1 1 d . . .
H33 H 1.2071 -0.0267 0.0978 0.031 Uiso 1 1 calc R . .
C34 C 1.0666(2) 0.0473(2) 0.13613(15) 0.0224(4) Uani 1 1 d . . .
H34 H 1.0196 -0.0205 0.1692 0.027 Uiso 1 1 calc R . .
C35 C 0.7445(2) 0.26585(19) 0.08217(14) 0.0186(4) Uani 1 1 d . . .
C36 C 0.7124(3) 0.3731(2) 0.06320(16) 0.0282(5) Uani 1 1 d . . .
H36 H 0.7586 0.4472 0.1071 0.034 Uiso 1 1 calc R . .
C37 C 0.6135(3) 0.3716(2) -0.01938(17) 0.0326(5) Uani 1 1 d . . .
H37 H 0.5919 0.4448 -0.0315 0.039 Uiso 1 1 calc R . .
C38 C 0.5458(2) 0.2650(2) -0.08448(15) 0.0272(5) Uani 1 1 d . . .
H38 H 0.4799 0.2655 -0.1415 0.033 Uiso 1 1 calc R . .
C39 C 0.5749(2) 0.1577(2) -0.06588(15) 0.0248(5) Uani 1 1 d . . .
H39 H 0.5276 0.0836 -0.1098 0.030 Uiso 1 1 calc R . .
C40 C 0.6731(2) 0.15810(19) 0.01683(14) 0.0207(4) Uani 1 1 d . . .
H40 H 0.6920 0.0838 0.0292 0.025 Uiso 1 1 calc R . .
C41 C 0.9799(3) -0.3283(2) 0.25058(17) 0.0327(5) Uani 1 1 d . . .
H41A H 0.9345 -0.4215 0.2529 0.039 Uiso 1 1 calc R . .
H41B H 1.0386 -0.2867 0.3138 0.039 Uiso 1 1 calc R . .
Cl42 Cl 0.83176(7) -0.27523(6) 0.21337(5) 0.0466(2) Uani 1 1 d . . .
Cl43 Cl 1.10603(8) -0.29476(7) 0.17761(6) 0.0545(2) 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'
Cl Cl 0.1484 0.1585 '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
C10 N1 C2 117.53(16) . . ?
N1 C2 C3 118.23(17) . . ?
N1 C2 C7 122.49(17) . . ?
C3 C2 C7 119.27(17) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.50(19) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 123.56(19) . . ?
C8 C7 C2 117.58(17) . . ?
C6 C7 C2 118.85(19) . . ?
C9 C8 C7 119.89(18) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.93(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N1 C10 C9 123.58(17) . . ?
N1 C10 C11 116.38(16) . . ?
C9 C10 C11 120.03(17) . . ?
N12 C11 C10 119.17(17) . . ?
N12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 N12 N13 113.37(16) . . ?
C14 N13 N12 111.92(15) . . ?
N13 C14 C29 119.58(17) . . ?
N13 C14 C15 121.90(16) . . ?
C29 C14 C15 118.49(16) . . ?
N16 C15 C35 120.37(17) . . ?
N16 C15 C14 121.24(17) . . ?
C35 C15 C14 118.30(16) . . ?
C15 N16 N17 110.97(15) . . ?
C18 N17 N16 114.49(15) . . ?
N17 C18 C19 119.65(17) . . ?
N17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N28 C19 C20 123.64(18) . . ?
N28 C19 C18 116.35(16) . . ?
C20 C19 C18 120.01(18) . . ?
C21 C20 C19 119.18(19) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 119.23(18) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 123.25(18) . . ?
C21 C22 C27 117.88(18) . . ?
C23 C22 C27 118.86(19) . . ?
C24 C23 C22 120.63(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N28 C27 C26 118.28(17) . . ?
N28 C27 C22 122.39(18) . . ?
C26 C27 C22 119.32(18) . . ?
C19 N28 C27 117.60(16) . . ?
C30 C29 C34 119.27(17) . . ?
C30 C29 C14 121.05(17) . . ?
C34 C29 C14 119.64(17) . . ?
C31 C30 C29 120.16(19) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.95(19) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.52(19) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.90(19) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
C40 C35 C36 118.39(18) . . ?
C40 C35 C15 119.55(17) . . ?
C36 C35 C15 121.97(18) . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.5(2) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 121.04(18) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
Cl42 C41 Cl43 112.36(13) . . ?
Cl42 C41 H41A 109.1 . . ?
Cl43 C41 H41A 109.1 . . ?
Cl42 C41 H41B 109.1 . . ?
Cl43 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
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
N1 C10 1.327(2) . ?
N1 C2 1.372(2) . ?
C2 C3 1.414(3) . ?
C2 C7 1.420(3) . ?
C3 C4 1.370(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(3) . ?
C8 C9 1.359(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.466(3) . ?
C11 N12 1.275(2) . ?
C11 H11 0.9500 . ?
N12 N13 1.405(2) . ?
N13 C14 1.288(2) . ?
C14 C29 1.475(3) . ?
C14 C15 1.517(2) . ?
C15 N16 1.289(2) . ?
C15 C35 1.474(3) . ?
N16 N17 1.408(2) . ?
N17 C18 1.275(3) . ?
C18 C19 1.465(3) . ?
C18 H18 0.9500 . ?
C19 N28 1.323(3) . ?
C19 C20 1.421(3) . ?
C20 C21 1.366(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.414(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.416(3) . ?
C22 C27 1.423(3) . ?
C23 C24 1.364(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(3) . ?
C26 H26 0.9500 . ?
C27 N28 1.373(2) . ?
C29 C30 1.393(3) . ?
C29 C34 1.402(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.394(3) . ?
C35 C36 1.397(3) . ?
C36 C37 1.385(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 Cl42 1.758(2) . ?
C41 Cl43 1.760(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652844
