#------------------------------------------------------------------------------
#$Date: 2019-05-13 10:49:06 +0300 (Mon, 13 May 2019) $
#$Revision: 215051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/39/1543957.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_1543957
loop_
_publ_author_name
'Serkan Demir'
'Turan K. Yazicilar'
'Murat Tas'
_publ_section_title
;
 Two novel analogous Ni(II) and Cd(II) complexes of an imidazole based
 Schiff base obtained from imidazole-4-carbaldehyde and 2-aminophenol
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              398
_journal_page_last               406
_journal_paper_doi               10.1016/j.ica.2013.09.047
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C20 H18 Cl2 N6 Ni O2'
_chemical_formula_weight         504.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.647(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9712(5)
_cell_length_b                   12.9977(10)
_cell_length_c                   10.5370(7)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8847
_cell_measurement_theta_min      3.3945
_cell_volume                     1084.37(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4400
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
 (compiled Aug  3 2011,13:03:54)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0392
_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)+(0.0429P)²+0.2106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1939
_reflns_number_total             2462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-398-406-2.cif
_cod_data_source_block           129
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.047' was changed to
'10.1016/j.ica.2013.09.047'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 

2019-04-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C13.33 H12 Cl1.33 N4 Ni0.67 O1.33'
_cod_original_formula_weight         336.01
_cod_original_formula_units_Z            3
_cod_database_code               1543957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni 0.0000 0.0000 0.0000 0.02999(16) Uani 1 2 d S . .
Cl1 Cl 0.13669(8) -0.16662(6) 0.06678(7) 0.0432(2) Uani 1 1 d . . .
N1 N 0.2372(2) 0.06748(17) 0.00042(19) 0.0328(5) Uani 1 1 d . . .
N2 N 0.4910(2) 0.1338(2) 0.0024(2) 0.0446(6) Uani 1 1 d . . .
H2A H 0.5853 0.1514 -0.0236 0.053 Uiso 1 1 calc R . .
N3 N 0.0372(2) 0.05416(17) 0.1907(2) 0.0330(5) Uani 1 1 d . . .
C1 C 0.3639(3) 0.0835(2) -0.0674(3) 0.0386(6) Uani 1 1 d . . .
H1 H 0.3654 0.0629 -0.1518 0.046 Uiso 1 1 calc R . .
C2 C 0.4461(3) 0.1517(2) 0.1187(3) 0.0464(7) Uani 1 1 d . . .
H2 H 0.5095 0.1852 0.1860 0.056 Uiso 1 1 calc R . .
C3 C 0.2876(3) 0.1107(2) 0.1190(3) 0.0368(6) Uani 1 1 d . . .
C4 C 0.1754(3) 0.1049(2) 0.2152(3) 0.0395(6) Uani 1 1 d . . .
H4 H 0.2018 0.1371 0.2938 0.047 Uiso 1 1 calc R . .
C5 C -0.0783(3) 0.0545(2) 0.2859(2) 0.0371(6) Uani 1 1 d . . .
C6 C -0.1431(4) 0.1456(3) 0.3252(3) 0.0480(7) Uani 1 1 d . . .
H6 H -0.1135 0.2075 0.2896 0.058 Uiso 1 1 calc R . .
C7 C -0.2542(4) 0.1446(3) 0.4191(3) 0.0589(9) Uani 1 1 d . . .
H7 H -0.2977 0.2059 0.4470 0.071 Uiso 1 1 calc R . .
C8 C -0.2978(4) 0.0528(3) 0.4692(3) 0.0604(10) Uani 1 1 d . . .
H8 H -0.3705 0.0522 0.5322 0.072 Uiso 1 1 calc R . .
C9 C -0.2364(4) -0.0382(3) 0.4283(3) 0.0555(9) Uani 1 1 d . . .
H9 H -0.2689 -0.1001 0.4625 0.067 Uiso 1 1 calc R . .
C10 C -0.1251(4) -0.0385(3) 0.3352(3) 0.0430(7) Uani 1 1 d . . .
O1 O -0.0702(3) -0.13088(19) 0.2970(2) 0.0622(6) Uani 1 1 d . . .
H1O H 0.010(6) -0.122(4) 0.231(5) 0.131(19) Uiso 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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 Ni1 N1 180.00(11) . 3
N1 Ni1 N3 99.76(8) . 3
N1 Ni1 N3 80.24(8) 3 3
N1 Ni1 N3 80.24(8) . .
N1 Ni1 N3 99.76(8) 3 .
N3 Ni1 N3 180.00(12) 3 .
N1 Ni1 Cl1 89.90(6) . .
N1 Ni1 Cl1 90.10(6) 3 .
N3 Ni1 Cl1 89.29(6) 3 .
N3 Ni1 Cl1 90.71(6) . .
N1 Ni1 Cl1 90.10(6) . 3
N1 Ni1 Cl1 89.90(6) 3 3
N3 Ni1 Cl1 90.71(6) 3 3
N3 Ni1 Cl1 89.29(6) . 3
Cl1 Ni1 Cl1 180.00(3) . 3
C1 N1 C3 105.3(2) . .
C1 N1 Ni1 144.72(19) . .
C3 N1 Ni1 109.94(16) . .
C2 N2 C1 108.7(2) . .
C4 N3 C5 117.5(2) . .
C4 N3 Ni1 112.62(17) . .
C5 N3 Ni1 129.23(15) . .
N1 C1 N2 110.8(2) . .
N2 C2 C3 106.2(2) . .
C2 C3 N1 109.1(2) . .
C2 C3 C4 132.4(3) . .
N1 C3 C4 118.5(2) . .
N3 C4 C3 118.5(2) . .
C6 C5 C10 120.8(3) . .
C6 C5 N3 120.4(3) . .
C10 C5 N3 118.8(3) . .
C5 C6 C7 119.7(3) . .
C8 C7 C6 119.4(3) . .
C7 C8 C9 121.1(3) . .
C8 C9 C10 120.2(3) . .
O1 C10 C5 123.5(3) . .
O1 C10 C9 117.6(3) . .
C5 C10 C9 118.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.0839(19) .
Ni1 N1 2.0839(19) 3
Ni1 N3 2.117(2) 3
Ni1 N3 2.117(2) .
Ni1 Cl1 2.4889(7) .
Ni1 Cl1 2.4889(7) 3
N1 C1 1.319(3) .
N1 C3 1.386(3) .
N2 C2 1.337(4) .
N2 C1 1.350(3) .
N3 C4 1.284(3) .
N3 C5 1.438(3) .
C2 C3 1.371(4) .
C3 C4 1.430(4) .
C5 C6 1.374(4) .
C5 C10 1.384(4) .
C6 C7 1.402(4) .
C7 C8 1.366(5) .
C8 C9 1.370(5) .
C9 C10 1.397(4) .
C10 O1 1.355(4) .
