#------------------------------------------------------------------------------
#$Date: 2021-04-30 12:41:01 +0300 (Fri, 30 Apr 2021) $
#$Revision: 264727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562336.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_1562336
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 H20 Cl2 Cu N6 O5'
_chemical_formula_sum            'C20 H20 Cl2 Cu N6 O5'
_chemical_formula_weight         558.86
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 95.565(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.899(2)
_cell_length_b                   8.0675(12)
_cell_length_c                   7.8400(11)
_cell_measurement_reflns_used    2182
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.77
_cell_volume                     1126.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5492
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0290
_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)+(0.0003P)²+1.1885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                1671
_reflns_number_total             2002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-215-292.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P2/c  '
_cod_database_code               1562336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 1.0000 0.27943(5) 0.7500 0.03114(12) Uani 1 2 d S . .
Cl1 Cl 0.93081(3) 0.20452(8) 0.97370(8) 0.03959(17) Uani 1 1 d . . .
N1 N 0.90586(10) 0.2913(2) 0.5932(2) 0.0308(4) Uani 1 1 d . . .
N2 N 0.81491(10) 0.2578(2) 0.3934(2) 0.0295(4) Uani 1 1 d . . .
N3 N 0.79160(11) 0.3819(2) 0.4931(3) 0.0378(5) Uani 1 1 d . . .
O1 O 0.50477(10) -0.2905(2) 0.4820(3) 0.0571(6) Uani 1 1 d . . .
O2 O 0.58847(12) -0.4743(2) 0.4141(4) 0.0719(7) Uani 1 1 d . . .
H2A H 0.5572 -0.5380 0.4471 0.108 Uiso 1 1 calc R . .
C1 C 0.88264(12) 0.2060(3) 0.4536(3) 0.0311(5) Uani 1 1 d . . .
H1 H 0.9097 0.1228 0.4053 0.037 Uiso 1 1 calc R . .
C2 C 0.84820(13) 0.3967(3) 0.6112(3) 0.0374(6) Uani 1 1 d . . .
H2 H 0.8488 0.4732 0.7001 0.045 Uiso 1 1 calc R . .
C3 C 0.76594(13) 0.1968(3) 0.2450(3) 0.0374(6) Uani 1 1 d . . .
H3A H 0.7968 0.1551 0.1594 0.045 Uiso 1 1 calc R . .
H3B H 0.7364 0.2884 0.1946 0.045 Uiso 1 1 calc R . .
C4 C 0.71351(12) 0.0606(3) 0.2925(3) 0.0318(5) Uani 1 1 d . . .
C5 C 0.73511(13) -0.1035(3) 0.2882(3) 0.0388(6) Uani 1 1 d . . .
H5 H 0.7825 -0.1297 0.2570 0.047 Uiso 1 1 calc R . .
C6 C 0.68773(13) -0.2300(3) 0.3294(3) 0.0390(6) Uani 1 1 d . . .
H6 H 0.7032 -0.3398 0.3249 0.047 Uiso 1 1 calc R . .
C7 C 0.61699(13) -0.1919(3) 0.3774(3) 0.0331(5) Uani 1 1 d . . .
C8 C 0.59516(13) -0.0269(3) 0.3818(3) 0.0407(6) Uani 1 1 d . . .
H8 H 0.5479 -0.0001 0.4134 0.049 Uiso 1 1 calc R . .
C9 C 0.64286(14) 0.0976(3) 0.3397(3) 0.0406(6) Uani 1 1 d . . .
H9 H 0.6274 0.2076 0.3431 0.049 Uiso 1 1 calc R . .
C10 C 0.56592(14) -0.3246(3) 0.4283(3) 0.0393(6) Uani 1 1 d . . .
O3 O 1.0000 0.5504(3) 0.7500 0.0533(7) Uani 1 2 d SD . .
H3W H 0.9826 0.6076 0.6676 0.064 Uiso 1 1 d RD . .
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'
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
N1 Cu1 N1 174.49(11) 2_756 .
N1 Cu1 O3 87.24(6) 2_756 .
N1 Cu1 O3 87.24(6) . .
N1 Cu1 Cl1 91.58(6) 2_756 .
N1 Cu1 Cl1 89.86(6) . .
O3 Cu1 Cl1 105.079(19) . .
N1 Cu1 Cl1 89.86(6) 2_756 2_756
N1 Cu1 Cl1 91.58(6) . 2_756
O3 Cu1 Cl1 105.079(19) . 2_756
Cl1 Cu1 Cl1 149.84(4) . 2_756
C1 N1 C2 103.36(19) . .
C1 N1 Cu1 131.65(16) . .
C2 N1 Cu1 124.99(16) . .
C1 N2 N3 110.37(18) . .
C1 N2 C3 129.1(2) . .
N3 N2 C3 120.50(18) . .
C2 N3 N2 102.36(18) . .
C10 O2 H2A 109.5 . .
N1 C1 N2 109.5(2) . .
N1 C1 H1 125.3 . .
N2 C1 H1 125.3 . .
N3 C2 N1 114.4(2) . .
N3 C2 H2 122.8 . .
N1 C2 H2 122.8 . .
N2 C3 C4 112.58(19) . .
N2 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
N2 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C5 C4 C9 118.6(2) . .
C5 C4 C3 120.5(2) . .
C9 C4 C3 120.9(2) . .
C4 C5 C6 121.4(2) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C7 119.7(2) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C8 C7 C6 119.0(2) . .
C8 C7 C10 120.1(2) . .
C6 C7 C10 120.9(2) . .
C9 C8 C7 120.7(2) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C4 120.6(2) . .
C8 C9 H9 119.7 . .
C4 C9 H9 119.7 . .
O1 C10 O2 122.2(2) . .
O1 C10 C7 121.1(2) . .
O2 C10 C7 116.6(2) . .
Cu1 O3 H3W 123.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9896(18) 2_756
Cu1 N1 1.9896(18) .
Cu1 O3 2.186(2) .
Cu1 Cl1 2.3230(6) .
Cu1 Cl1 2.3230(7) 2_756
N1 C1 1.325(3) .
N1 C2 1.355(3) .
N2 C1 1.325(3) .
N2 N3 1.361(3) .
N2 C3 1.471(3) .
N3 C2 1.310(3) .
O1 C10 1.241(3) .
O2 C10 1.282(3) .
O2 H2A 0.8200 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.514(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.381(3) .
C4 C9 1.384(3) .
C5 C6 1.385(3) .
C5 H5 0.9300 .
C6 C7 1.390(3) .
C6 H6 0.9300 .
C7 C8 1.389(3) .
C7 C10 1.487(3) .
C8 C9 1.379(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
O3 H3W 0.8299 .
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
N1 Cu1 N1 C1 137.6(2) 2_756 . . .
O3 Cu1 N1 C1 137.6(2) . . . .
Cl1 Cu1 N1 C1 -117.3(2) . . . .
Cl1 Cu1 N1 C1 32.6(2) 2_756 . . .
N1 Cu1 N1 C2 -42.84(19) 2_756 . . .
O3 Cu1 N1 C2 -42.84(19) . . . .
Cl1 Cu1 N1 C2 62.26(19) . . . .
Cl1 Cu1 N1 C2 -147.86(19) 2_756 . . .
C1 N2 N3 C2 -0.5(3) . . . .
C3 N2 N3 C2 178.1(2) . . . .
C2 N1 C1 N2 -0.3(3) . . . .
Cu1 N1 C1 N2 179.30(15) . . . .
N3 N2 C1 N1 0.5(3) . . . .
C3 N2 C1 N1 -177.9(2) . . . .
N2 N3 C2 N1 0.2(3) . . . .
C1 N1 C2 N3 0.0(3) . . . .
Cu1 N1 C2 N3 -179.62(16) . . . .
C1 N2 C3 C4 90.7(3) . . . .
N3 N2 C3 C4 -87.5(3) . . . .
N2 C3 C4 C5 -89.9(3) . . . .
N2 C3 C4 C9 90.7(3) . . . .
C9 C4 C5 C6 0.2(4) . . . .
C3 C4 C5 C6 -179.3(2) . . . .
C4 C5 C6 C7 -0.5(4) . . . .
C5 C6 C7 C8 0.5(4) . . . .
C5 C6 C7 C10 -177.8(2) . . . .
C6 C7 C8 C9 -0.2(4) . . . .
C10 C7 C8 C9 178.1(2) . . . .
C7 C8 C9 C4 -0.1(4) . . . .
C5 C4 C9 C8 0.1(4) . . . .
C3 C4 C9 C8 179.6(2) . . . .
C8 C7 C10 O1 -3.0(4) . . . .
C6 C7 C10 O1 175.2(3) . . . .
C8 C7 C10 O2 177.1(3) . . . .
C6 C7 C10 O2 -4.6(4) . . . .
