#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004889.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004889
loop_
_publ_author_name
'Elerman, Y.'
'Kabak, M.'
'Tahir, M. N.'
_publ_contact_author
;
Yalcin Elerman
Department of Engineering Pyhsics
Faculty of Sciences
University of Ankara
06100 Besevler
Ankara
Turkey
;
_publ_section_title
;
 Bis(<i>N</i>-benzyl-2-hydroxy-1-naphthaldiminato)nickel(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1154
_journal_page_last               1156
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C18 H14 N O)2'
_chemical_formula_sum            'C36 H28 N2 Ni O2'
_chemical_formula_weight         578.7
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7560(10)
_cell_length_b                   6.1600(10)
_cell_length_c                   21.4750(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9
_cell_measurement_theta_min      2
_cell_volume                     2723.4(5)
_computing_cell_refinement
'Enraf-Nonius SDP-Plus Structure Determination Package'
_computing_data_collection
'Enraf-Nonius SDP-Plus Structure Determination Package (Frenz, 1985)'
_computing_data_reduction
'Enraf-Nonius SDP-Plus Structure Determination Package'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w /2\q'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1607
_diffrn_reflns_theta_max         21.94
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        -4.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type
'\y scan (Kopfman & Huber, 1968; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.42
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment
'H atoms refined isotropically with fixed U~eq~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.42
_refine_ls_restrained_S_obs      1.18
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'w = 1/[\s^2^(Fo^2^)+(0.0267P)^2^] where P=[Max(Fo^2^,0)+2Fc^2^]/3'
_refine_ls_wR_factor_all         0.211
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          689
_reflns_number_total             1178
_reflns_observed_criterion       >2\s(I)
_[local]_cod_data_source_file    ka1135.cif
_[local]_cod_data_source_block   KA1135
_[local]_cod_cif_authors_sg_H-M  C2/c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2723.2(5)
_cod_database_code               2004889
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni 0.0323(6) 0.0418(7) 0.0357(5) 0.0049(9) 0.0026(4) -0.0013(8)
O(1) 0.046(2) 0.042(3) 0.044(2) 0.014(2) 0.0156(18) 0.018(2)
N(1) 0.037(3) 0.031(3) 0.031(2) 0.013(2) 0.007(2) 0.005(2)
C(1) 0.036(4) 0.028(4) 0.031(3) 0.007(3) -0.005(3) 0.006(3)
C(2) 0.034(3) 0.051(4) 0.038(3) 0.023(4) 0.000(3) -0.010(4)
C(3) 0.054(4) 0.040(4) 0.035(4) -0.000(4) -0.011(3) 0.006(3)
C(4) 0.034(3) 0.043(4) 0.036(3) -0.022(4) 0.003(3) -0.010(4)
C(5) 0.026(3) 0.066(5) 0.057(4) -0.009(4) -0.002(3) -0.001(4)
C(6) 0.042(3) 0.064(5) 0.044(3) -0.024(4) 0.006(3) 0.012(4)
C(7) 0.043(4) 0.066(5) 0.054(4) 0.001(4) 0.012(3) 0.002(4)
C(8) 0.032(4) 0.067(5) 0.038(3) 0.001(4) -0.008(3) 0.008(4)
C(9) 0.020(3) 0.026(4) 0.046(3) 0.001(3) 0.001(3) -0.002(3)
C(10) 0.029(3) 0.037(4) 0.029(3) 0.003(4) -0.002(3) 0.008(3)
C(11) 0.030(3) 0.041(4) 0.031(3) 0.014(4) 0.003(2) 0.019(4)
C(12) 0.035(4) 0.032(4) 0.046(3) 0.008(4) -0.002(3) -0.003(3)
C(13) 0.032(3) 0.020(4) 0.042(3) 0.008(3) 0.013(3) -0.005(3)
C(14) 0.055(4) 0.030(4) 0.052(3) 0.017(5) 0.000(3) 0.005(5)
C(15) 0.040(3) 0.034(5) 0.071(4) -0.004(4) 0.002(3) -0.002(4)
C(16) 0.035(4) 0.078(6) 0.068(4) 0.006(4) -0.004(4) 0.021(4)
C(17) 0.037(4) 0.073(6) 0.063(4) 0.017(4) -0.010(3) 0.014(4)
C(18) 0.042(4) 0.044(4) 0.054(4) 0.004(4) -0.008(3) 0.011(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ni 0.75 0.25 0.5 0.0370(10) Uani d S 1 Ni
O(1) 0.7393(2) 0.5018(6) 0.45700(10) 0.0430(10) Uani d . 1 O
N(1) 0.8229(2) 0.1724(6) 0.4583(2) 0.0330(10) Uani d S 1 N
C(1) 0.7633(3) 0.5653(9) 0.4069(2) 0.033(2) Uani d S 1 C
C(2) 0.7409(2) 0.7719(11) 0.3804(2) 0.042(2) Uani d S 1 C
C(3) 0.7633(3) 0.8508(9) 0.3289(2) 0.044(2) Uani d S 1 C
C(4) 0.8100(2) 0.7378(11) 0.2982(2) 0.038(2) Uani d S 1 C
C(5) 0.8305(2) 0.8226(9) 0.2432(3) 0.050(2) Uani d S 1 C
C(6) 0.8728(3) 0.7106(11) 0.2119(2) 0.050(2) Uani d S 1 C
C(7) 0.8952(3) 0.5103(10) 0.2340(3) 0.054(2) Uani d S 1 C
C(8) 0.8760(3) 0.4257(10) 0.2880(2) 0.047(2) Uani d S 1 C
C(9) 0.8320(2) 0.5368(9) 0.3222(2) 0.031(2) Uani d S 1 C
C(10) 0.8098(2) 0.4536(9) 0.3784(2) 0.032(2) Uani d S 1 C
C(11) 0.8383(2) 0.2665(11) 0.4094(2) 0.034(2) Uani d S 1 C
C(12) 0.8654(3) -0.0117(9) 0.4817(2) 0.038(2) Uani d S 1 C
C(13) 0.9148(2) 0.0479(9) 0.5372(2) 0.031(2) Uani d S 1 C
C(14) 0.9447(3) 0.2474(12) 0.5425(2) 0.046(2) Uani d S 1 C
C(15) 0.9950(3) 0.2948(10) 0.5926(3) 0.049(2) Uani d S 1 C
C(16) 1.0119(3) 0.1360(11) 0.6365(3) 0.061(2) Uani d S 1 C
C(17) 0.9823(3) -0.0612(12) 0.6320(3) 0.059(2) Uani d S 1 C
C(18) 0.9346(3) -0.1097(10) 0.5820(3) 0.048(2) Uani d S 1 C
H(2) 0.7106 0.8513 0.3992 0.067 Uiso calc R 1 H
H(3) 0.7477 0.9837 0.3128 0.071 Uiso calc R 1 H
H(5) 0.8150 0.9568 0.2281 0.080 Uiso calc R 1 H
H(6) 0.8865 0.7684 0.1758 0.080 Uiso calc R 1 H
H(7) 0.9235 0.4321 0.2122 0.086 Uiso calc R 1 H
H(8) 0.8924 0.2918 0.3025 0.075 Uiso calc R 1 H
H(11) 0.8726 0.2048 0.3917 0.054 Uiso calc R 1 H
H(121) 0.8881 -0.0641 0.4479 0.061 Uiso calc R 1 H
H(122) 0.8385 -0.1292 0.4939 0.061 Uiso calc R 1 H
H(14) 0.9319 0.3540 0.5128 0.074 Uiso calc R 1 H
H(15) 1.0156 0.4291 0.5954 0.078 Uiso calc R 1 H
H(16) 1.0441 0.1637 0.6699 0.098 Uiso calc R 1 H
H(17) 0.9941 -0.1656 0.6626 0.094 Uiso calc R 1 H
H(18) 0.9159 -0.2472 0.5788 0.077 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0020 '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 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2850 1.1130 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Ni N(1) . 91.6(2) y
O(1) Ni O(1A) 7_656 180.0(2) y
O(1) Ni N(1A) 7_656 88.4(2) y
Ni O(1) C(1) . 130.3(3) y
C(11) N(1) C(12) . 115.2(4) y
Ni N(1) C(11) . 124.6(4) y
Ni N(1) C(12) . 120.2(3) y
O(1) C(1) C(10) . 125.1(5) y
O(1) C(1) C(2) . 116.9(5) y
C(2) C(1) C(10) . 118.0(5) y
C(4) C(9) C(8) . 116.0(5) y
C(1) C(10) C(11) . 117.9(4) y
N(1) C(11) C(10) . 128.3(5) y
N(1) C(12) C(13) . 113.3(4) y
C(12) C(13) C(18) . 119.0(5) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni O(1) 1.805(3) y
Ni N(1) 1.915(4) y
O(1) C(1) 1.301(6) y
N(1) C(11) 1.275(6) y
N(1) C(12) 1.484(6) y
C(1) C(10) 1.388(7) y
C(1) C(2) 1.446(8) y
C(2) C(3) 1.343(7) y
C(3) C(4) 1.423(7) y
C(4) C(5) 1.405(7) y
C(4) C(9) 1.395(8) y
C(5) C(6) 1.360(7) y
C(6) C(7) 1.381(8) y
C(7) C(8) 1.376(7) y
C(8) C(9) 1.419(7) y
C(9) C(10) 1.441(7) y
C(10) C(11) 1.422(7) y
C(12) C(13) 1.516(6) y
C(13) C(18) 1.392(7) y
C(13) C(14) 1.374(8) y
C(14) C(15) 1.432(7) y
C(15) C(16) 1.373(8) y
C(16) C(17) 1.359(9) y
C(17) C(18) 1.397(7) y
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
Ni O(1) N(1) C(1) 168.9(3)
O(1) N(1) C(1) C(2) 134.(3)
N(1) C(1) C(2) C(3) 48.(3)
C(1) C(2) C(3) C(4) -0.4(8)
C(2) C(3) C(4) C(5) 177.9(5)
C(3) C(4) C(5) C(6) -176.8(5)
C(4) C(5) C(6) C(7) 0.7(8)
C(5) C(6) C(7) C(8) -1.2(8)
C(6) C(7) C(8) C(9) 1.2(9)
C(7) C(8) C(9) C(10) 179.1(5)
C(8) C(9) C(10) C(11) 9.7(8)
C(9) C(10) C(11) O(1A) -128.0(5)
C(10) C(11) O(1A) N(1A) 165.6(3)
C(11) O(1A) N(1A) C(1A) 107.8(3)
O(1A) N(1A) C(1A) C(2A) 134.(3)
N(1A) C(1A) C(2A) C(3A) 48.(3)
C(1A) C(2A) C(3A) C(4A) -0.4(8)
C(2A) C(3A) C(4A) C(5A) 177.9(5)
C(3A) C(4A) C(5A) C(6A) -176.8(5)
C(4A) C(5A) C(6A) C(7A) 0.7(8)
C(5A) C(6A) C(7A) C(8A) -1.2(8)
C(6A) C(7A) C(8A) C(9A) 1.2(9)
C(7A) C(8A) C(9A) C(10A) 179.1(5)
C(8A) C(9A) C(10A) C(11A) 9.7(8)
C(9A) C(10A) C(11A) C(12) -125.7(5)
C(10A) C(11A) C(12) C(13) 42.1(5)
C(11A) C(12) C(13) C(14) -91.2(6)
C(12) C(13) C(14) C(15) -174.9(5)
C(13) C(14) C(15) C(16) -1.4(8)
C(14) C(15) C(16) C(17) 0.9(9)
C(15) C(16) C(17) C(18) 1.0(10)
C(16) C(17) C(18) C(12A) -90.7(8)
C(17) C(18) C(12A) C(13A) 134.3(8)
C(18) C(12A) C(13A) C(14A) -93.4(6)
C(12A) C(13A) C(14A) C(15A) -174.9(5)
C(13A) C(14A) C(15A) C(16A) -1.4(8)
C(14A) C(15A) C(16A) C(17A) 0.9(9)
C(15A) C(16A) C(17A) C(18A) 1.0(10)