#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001203.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_2001203
loop_
_publ_author_name
'Elerman, Y.'
'Kabak, M.'
'Atakol, O.'
_publ_section_title
;
 An <i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-propanediamine--nickel
 complex
;
_journal_coeditor_code           HA1026
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1905
_journal_page_last               1906
_journal_paper_doi               10.1107/S0108270193004615
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H18 N2 Ni O3'
_chemical_formula_weight         357.04
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5390(10)
_cell_length_b                   8.8710(10)
_cell_length_c                   24.108(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      32
_cell_measurement_theta_min      9
_cell_volume                     1612.3(7)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1443
_diffrn_reflns_theta_max         33.18
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   '\Y method'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1493
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1443
_reflns_observed_criterion       F>\s(F)
_cod_data_source_file            ha1026.cif
_cod_data_source_block           ha1026_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1612.3(2)
_cod_original_formula_sum        'C17 H18 N2 Ni1 O3'
_cod_database_code               2001203
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni Ni1 .05750(10) .48380(10) .2500 .0320(10)
O O1 .1042(4) .3182(4) .3062(2) .043(2)
O O2 .3011(6) .5773(5) .2500 .045(3)
N N1 -.0382(6) .6167(5) .3119(2) .053(3)
C C1 .0514(8) .3055(6) .3567(3) .054(4)
C C2 .0850(7) .1683(6) .3877(2) .053(4)
C C3 .0305(8) .1488(6) .4406(3) .056(4)
C C4 -.0626(8) .2636(6) .4674(2) .052(4)
C C5 -.0959(7) .3974(6) .4411(3) .051(4)
C C6 -.0417(7) .4226(6) .3867(3) .051(4)
C C7 -.0717(8) .5693(6) .3625(3) .055(4)
C C8 -.0680(7) .7824(6) .3023(3) .055(3)
C C9 -.1671(10) .8136(9) .2500 .055(5)
H H2 .1565(7) .0779(6) .3676(2) .1000
H H3 .0588(8) .0447(6) .4621(3) .1000
H H4 -.1088(8) .2468(6) .5094(2) .1000
H H5 -.1657(7) .4854(6) .4631(3) .1000
H H7 -.1302(8) .6519(6) .3898(3) .1000
H H81 .0593(7) .8378(6) .3001(3) .1000
H H82 -.1428(7) .8273(6) .3367(3) .1000
H H9 -.2338(10) .8699(9) .2162 .1000
H HO2 .3921 .6348 .2816 .1000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O2 98.00(10) yes
O1 Ni1 N1 89.5(2) yes
O1 Ni1 O1A 83.8(2) yes
O2 Ni1 N1 94.9(2) yes
N1 Ni1 N1A 94.4(3) yes
Ni1 O1 C1 130.0(3) yes
O1 C1 C6 124.0(5) yes
O1 C1 C2 120.5(5) yes
C6 C1 C2 115.5(5) yes
C1 C6 C5 119.8(5) yes
C7 C6 C1 121.4(5) yes
C7 C6 C5 118.7(5) yes
N1 C7 C6 129.3(5) yes
C7 N1 Ni1 124.3(4) yes
C8 N1 Ni1 120.3(4) yes
C8 N1 C7 115.3(5) yes
C9 C8 N1 112.8(5) yes
C8 C9 C8A 115.4(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 2.030(4) yes
Ni1 O2 2.015(5) yes
Ni1 N1 2.034(5) yes
O1 C1 1.286(7) yes
C1 C2 1.450(7) yes
C2 C3 1.352(9) yes
C3 C4 1.395(8) yes
C4 C5 1.369(8) yes
C5 C6 1.392(9) yes
C6 C1 1.448(8) yes
C6 C7 1.444(8) yes
C7 N1 1.313(8) yes
N1 C8 1.505(7) yes
C8 C9 1.491(7) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307557
