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#$Date: 2021-04-30 12:41:01 +0300 (Fri, 30 Apr 2021) $
#$Revision: 264727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562337.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_1562337
loop_
_publ_author_name
'Xiong, Pingping'
'Li, Jie'
'Bu, Huaiyu'
'Wei, Qing'
'Zhang, Ruolin'
'Chen, Sanping'
_publ_section_title
;
 Copper(II) complexes with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid:
 Syntheses, crystal structures and antifungal activities
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              292
_journal_page_last               299
_journal_paper_doi               10.1016/j.jssc.2014.04.012
_journal_volume                  215
_journal_year                    2014
_chemical_formula_moiety         'C20 H18 Cu N6 O5'
_chemical_formula_sum            'C20 H18 Cu N6 O5'
_chemical_formula_weight         485.94
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 104.9430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.008(2)
_cell_length_b                   9.4363(9)
_cell_length_c                   9.5393(9)
_cell_measurement_reflns_used    1496
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.34
_cell_volume                     2001.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4815
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+1.6885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                1481
_reflns_number_total             1768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-215-292.cif
_cod_data_source_block           xb6664_0m
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               1562337
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
Cu1 Cu 0.0000 0.0000 0.0000 0.02964(16) Uani 1 2 d S . .
N1 N 0.41418(9) 0.1597(2) 0.2682(2) 0.0329(5) Uani 1 1 d . . .
N2 N 0.44091(12) 0.0865(3) 0.3899(3) 0.0559(7) Uani 1 1 d . . .
N3 N 0.46709(9) 0.3143(2) 0.4143(2) 0.0315(5) Uani 1 1 d . . .
O1 O 0.08338(7) 0.0674(2) 0.02982(19) 0.0381(5) Uani 1 1 d . . .
O2 O 0.10341(8) 0.1932(3) 0.2355(2) 0.0569(6) Uani 1 1 d . . .
C1 C 0.11881(11) 0.1307(3) 0.1365(3) 0.0344(6) Uani 1 1 d . . .
C2 C 0.18426(10) 0.1259(3) 0.1372(3) 0.0300(6) Uani 1 1 d . . .
C3 C 0.22646(11) 0.2029(3) 0.2377(3) 0.0371(6) Uani 1 1 d . . .
H3 H 0.2139 0.2611 0.3030 0.045 Uiso 1 1 calc R . .
C4 C 0.28688(11) 0.1949(3) 0.2430(3) 0.0371(6) Uani 1 1 d . . .
H4 H 0.3145 0.2482 0.3109 0.044 Uiso 1 1 calc R . .
C5 C 0.30676(10) 0.1081(3) 0.1481(3) 0.0305(6) Uani 1 1 d . . .
C6 C 0.26417(11) 0.0324(3) 0.0453(3) 0.0388(7) Uani 1 1 d . . .
H6 H 0.2766 -0.0249 -0.0208 0.047 Uiso 1 1 calc R . .
C7 C 0.20409(12) 0.0408(3) 0.0400(3) 0.0391(7) Uani 1 1 d . . .
H7 H 0.1764 -0.0109 -0.0293 0.047 Uiso 1 1 calc R . .
C8 C 0.37192(11) 0.0911(3) 0.1462(3) 0.0389(7) Uani 1 1 d . . .
H8A H 0.3813 -0.0091 0.1473 0.047 Uiso 1 1 calc R . .
H8B H 0.3773 0.1305 0.0565 0.047 Uiso 1 1 calc R . .
C9 C 0.47236(14) 0.1842(3) 0.4731(3) 0.0502(8) Uani 1 1 d . . .
H9 H 0.4964 0.1652 0.5655 0.060 Uiso 1 1 calc R . .
C10 C 0.42994(11) 0.2944(3) 0.2843(3) 0.0327(6) Uani 1 1 d . . .
H10 H 0.4169 0.3647 0.2149 0.039 Uiso 1 1 calc R . .
O3 O 0.0000 0.0744(3) 0.2500 0.0357(6) Uani 1 2 d SD . .
H3A H 0.0310(9) 0.123(3) 0.263(3) 0.043 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O1 180.0 5 .
O1 Cu1 N3 91.61(8) 5 4_545
O1 Cu1 N3 88.39(8) . 4_545
O1 Cu1 N3 88.39(8) 5 8_455
O1 Cu1 N3 91.61(8) . 8_455
N3 Cu1 N3 180.00(12) 4_545 8_455
O1 Cu1 O3 89.36(6) 5 .
O1 Cu1 O3 90.64(6) . .
N3 Cu1 O3 87.05(8) 4_545 .
N3 Cu1 O3 92.95(8) 8_455 .
C10 N1 N2 109.9(2) . .
C10 N1 C8 128.7(2) . .
N2 N1 C8 121.3(2) . .
C9 N2 N1 102.7(2) . .
C10 N3 C9 103.2(2) . .
C10 N3 Cu1 126.32(18) . 4
C9 N3 Cu1 130.32(18) . 4
C1 O1 Cu1 131.61(17) . .
O2 C1 O1 125.5(2) . .
O2 C1 C2 119.5(2) . .
O1 C1 C2 115.0(2) . .
C3 C2 C7 118.3(2) . .
C3 C2 C1 120.7(2) . .
C7 C2 C1 121.0(2) . .
C4 C3 C2 121.2(2) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 120.6(2) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 118.3(2) . .
C4 C5 C8 124.5(2) . .
C6 C5 C8 117.2(2) . .
C7 C6 C5 121.0(3) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C2 120.7(2) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
N1 C8 C5 113.7(2) . .
N1 C8 H8A 108.8 . .
C5 C8 H8A 108.8 . .
N1 C8 H8B 108.8 . .
C5 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
N2 C9 N3 114.5(2) . .
N2 C9 H9 122.7 . .
N3 C9 H9 122.7 . .
N1 C10 N3 109.7(2) . .
N1 C10 H10 125.1 . .
N3 C10 H10 125.1 . .
Cu1 O3 H3A 94.9(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9707(16) 5
Cu1 O1 1.9707(16) .
Cu1 N3 1.998(2) 4_545
Cu1 N3 1.998(2) 8_455
Cu1 O3 2.4859(8) .
N1 C10 1.320(3) .
N1 N2 1.354(3) .
N1 C8 1.461(3) .
N2 C9 1.306(4) .
N3 C10 1.325(3) .
N3 C9 1.342(3) .
N3 Cu1 1.998(2) 4
O1 C1 1.276(3) .
O2 C1 1.240(3) .
C1 C2 1.505(3) .
C2 C3 1.381(3) .
C2 C7 1.390(4) .
C3 C4 1.380(3) .
C3 H3 0.9300 .
C4 C5 1.383(4) .
C4 H4 0.9300 .
C5 C6 1.392(3) .
C5 C8 1.512(3) .
C6 C7 1.373(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9 0.9300 .
C10 H10 0.9300 .
O3 H3A 0.831(16) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 N1 N2 C9 -0.6(3) . . . .
C8 N1 N2 C9 -177.3(2) . . . .
O1 Cu1 O1 C1 -75(5) 5 . . .
N3 Cu1 O1 C1 -90.5(2) 4_545 . . .
N3 Cu1 O1 C1 89.5(2) 8_455 . . .
O3 Cu1 O1 C1 -3.4(2) . . . .
Cu1 O1 C1 O2 -17.5(4) . . . .
Cu1 O1 C1 C2 162.45(17) . . . .
O2 C1 C2 C3 -7.0(4) . . . .
O1 C1 C2 C3 173.1(2) . . . .
O2 C1 C2 C7 171.0(3) . . . .
O1 C1 C2 C7 -9.0(4) . . . .
C7 C2 C3 C4 -0.6(4) . . . .
C1 C2 C3 C4 177.4(3) . . . .
C2 C3 C4 C5 -0.6(4) . . . .
C3 C4 C5 C6 1.6(4) . . . .
C3 C4 C5 C8 -179.4(3) . . . .
C4 C5 C6 C7 -1.4(4) . . . .
C8 C5 C6 C7 179.5(3) . . . .
C5 C6 C7 C2 0.2(4) . . . .
C3 C2 C7 C6 0.8(4) . . . .
C1 C2 C7 C6 -177.2(3) . . . .
C10 N1 C8 C5 -81.0(3) . . . .
N2 N1 C8 C5 95.0(3) . . . .
C4 C5 C8 N1 8.2(4) . . . .
C6 C5 C8 N1 -172.7(2) . . . .
N1 N2 C9 N3 0.8(4) . . . .
C10 N3 C9 N2 -0.6(4) . . . .
Cu1 N3 C9 N2 174.7(2) 4 . . .
N2 N1 C10 N3 0.3(3) . . . .
C8 N1 C10 N3 176.7(2) . . . .
C9 N3 C10 N1 0.2(3) . . . .
Cu1 N3 C10 N1 -175.42(16) 4 . . .
