#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/55/2105591.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_2105591
loop_
_publ_author_name
'Główka, M. L.'
'Olczak, A.'
'Karolak-Wojciechowska, J.'
'Ciechanowska-Urbańska, E.'
_publ_section_title
;
 Classification and Distortion in Six-Coordinate
 Bis(salicylaldiminato)nickel(II) Complexes: Crystal Structure of
 Bis[2-[[(2-hydroxyphenyl)methylene]amino]-1-phenyl-1,3-propanediolato]nickel(II).2H₂O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              250
_journal_page_last               256
_journal_paper_doi               10.1107/S0108768197008951
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni (C16 H16 N O3)2],2(H2 O)'
_chemical_formula_moiety         'C32 H32 N2 Ni1 O6,2(H2 O)'
_chemical_formula_sum            'C32 H36 N2 Ni O8'
_chemical_formula_weight         635.36
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.498(2)
_cell_length_b                   18.498(2)
_cell_length_c                   16.328(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      20
_cell_volume                     4838.5(9)
_diffrn_measurement_device       KM4
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6772
_diffrn_reflns_theta_max         80
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 'Every 100'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       Prisms
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.004
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    'isotropic refinement with constraints'
_refine_ls_number_reflns         3723
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3666
_reflns_number_total             3380
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ka0036.cif
_cod_data_source_block           ka0036a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=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        4839.05(14)
_cod_original_formula_sum        'C32 H36 N2 Ni1 O8'
_cod_database_code               2105591
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
-x,-y,1/2+z
y,y-x,5/6+z
x-y,x,1/6+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni(1) .27730(10) .44010(10) .5000 0.0410(10)
O(w1) .4518(4) .4864(4) .6538(4) 0.081(3)
C(101) .3192(3) .5498(3) .6883(3) 0.043(2)
O(101) .4062(2) .5953(2) .7119(2) 0.048(2)
C(102) .3088(3) .5816(3) .6061(3) 0.039(2)
N(102) .3492(2) .5572(2) .5426(3) 0.036(2)
C(103) .2178(3) .5458(3) .5789(3) 0.045(3)
O(103) .1858(2) .4610(2) .5543(2) 0.047(2)
C(111) .2674(3) .5554(4) .7578(3) 0.051(3)
C(112) .2281(4) .4897(5) .8108(4) 0.085(4)
C(113) .1821(6) .4945(8) .8764(6) 0.136(8)
C(114) .1734(6) .5610(8) .8885(7) 0.129(8)
C(115) .2127(4) .6277(7) .8362(6) 0.106(5)
C(116) .2601(4) .6248(5) .7698(4) 0.073(4)
C(120) .4254(3) .6065(3) .5225(3) 0.040(2)
C(121) .4746(3) .5878(3) .4672(3) 0.044(3)
C(122) .4483(3) .5081(3) .4335(3) 0.045(3)
O(122) .3749(2) .4435(2) .4453(2) 0.054(2)
C(123) .5052(4) .4997(4) .3832(3) 0.056(3)
C(124) .5838(4) .5644(4) .3686(4) 0.070(4)
C(125) .6099(4) .6430(4) .4020(4) 0.070(4)
C(126) .5560(3) .6538(4) .4506(3) 0.056(3)
O(w2) .3557(4) .2959(4) .4760(4) 0.080(3)
C(201) .2334(4) .3205(4) .3178(4) 0.056(3)
O(201) .2370(3) .2484(3) .3400(3) 0.080(3)
N(202) .1924(2) .3279(3) .4572(3) 0.041(2)
C(202) .1679(3) .3257(3) .3722(3) 0.043(3)
O(203) .2401(2) .4752(2) .3825(2) 0.048(2)
C(203) .1630(3) .4042(3) .3570(3) 0.049(3)
C(211) .2141(5) .3108(4) .2277(4) 0.066(4)
C(212) .2761(6) .3574(5) .1734(5) 0.094(6)
C(213) .2633(10) .3486(9) .0882(7) 0.149(11)
C(214) .1855(10) .2892(9) .0611(7) 0.152(14)
C(215) .1230(9) .2403(8) .1141(6) 0.128(9)
C(216) .1376(6) .2519(6) .1983(5) 0.099(6)
C(220) .1547(3) .2600(3) .4989(4) 0.048(3)
C(221) .1725(3) .2502(3) .5828(3) 0.050(3)
C(222) .2420(4) .3116(4) .6274(4) 0.053(3)
O(222) .2946(2) .3845(2) .5980(2) 0.059(2)
C(223) .2543(5) .2907(5) .7069(4) 0.082(4)
C(224) .2009(6) .2167(6) .7401(5) 0.117(7)
C(225) .1304(6) .1544(5) .6986(6) 0.117(6)
C(226) .1191(5) .1737(4) .6193(5) 0.083(4)
H(11) .458(4) .465(3) .668(4) 0.016(17)
H(101) .2993 .4914 .6804 0.029(12)
H(001) .424(4) .559(4) .693(5) 0.11(3)
H(102) .3331 .6408 .6125 0.037(13)
H(131) .2152 .5776 .5337 0.11(3)
H(132) .1852 .5480 .6236 0.049(15)
H(103) .152(3) .423(3) .584(3) 0.040(16)
H(112) .2321 .4404 .8030 0.07(2)
H(113) .1561 .4484 .9139 0.07(2)
H(114) .1402 .5622 .9331 0.20(5)
H(115) .2079 .6765 .8448 0.12(3)
H(116) .2872 .6714 .7331 0.09(2)
H(120) .4523 .6612 .5465 0.045(15)
H(123) .4882 .4466 .3583 0.050(16)
H(124) .6214 .5557 .3351 0.083(19)
H(125) .6648 .6887 .3911 0.09(2)
H(126) .5739 .7077 .4741 0.060(18)
H(21) .351(4) .291(4) .515(4) 0.04(2)
H(22) .399(9) .350(9) .532(14) 0.47(9)
H(201) .2841 .3724 .3264 0.070(19)
H(002) .262(4) .261(4) .379(4) 0.06(2)
H(202) .1145 .2783 .3596 0.066(18)
H(203) .231(3) .520(3) .381(3) 0.043(14)
H(231) .1176 .4018 .3878 0.021(11)
H(232) .1542 .4088 .2997 0.069(18)
H(212) .3302 .3974 .1939 0.11(3)
H(213) .3070 .3827 .0505 0.39(10)
H(214) .1749 .2819 .0032 0.16(4)
H(215) .0695 .1985 .0938 0.24(7)
H(216) .0936 .2182 .2360 0.18(5)
H(220) .1111 .2118 .4719 0.11(3)
H(223) .3018 .3302 .7379 0.11(3)
H(224) .2111 .2056 .7950 0.12(3)
H(225) .0926 .1018 .7237 0.15(3)
H(226) .0725 .1326 .5883 0.12(3)
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
N(102) Ni(1) O(103) 79.5(2) no
C(201) C(211) C(212) 119.1(6) no
N(102) Ni(1) O(122) 91.1(2) no
C(201) C(211) C(216) 121.8(6) no
O(103) Ni(1) O(122) 169.2(2) no
C(212) C(211) C(216) 118.9(7) no
N(102) Ni(1) N(202) 171.7(2) no
(211) C(212) C(213) 122.0(9) no
O(103) Ni(1) N(202) 93.0(2) no
C(212) C(213) C(214) 117.3(11) no
O(122) Ni(1) N(202) 96.0(2) no
C(213) C(214) C(215) 121.8(11) no
N(102) Ni(1) O(203) 96.8(2) no
C(214) C(215) C(216) 119.3(11) no
O(103) Ni(1) O(203) 85.2(2) no
C(211) C(216) C(215) 120.7(8) no
O(122) Ni(1) O(203) 90.7(2) no
N(202) C(220) C(221) 125.4(5) no
N(202) Ni(1) O(203) 78.8(2) no
C(220) C(221) C(222) 124.0(5) no
N(102) Ni(1) O(222) 95.0(2) no
C(220) C(221) C(226) 116.3(5) no
O(103) Ni(1) O(222) 96.1(2) no
C(222) C(221) C(226) 119.6(6) no
O(122) Ni(1) O(222) 89.9(2) no
C(221) C(222) O(222) 123.4(5) no
N(202) Ni(1) O(222) 89.4(2) no
C(221) C(222) C(223) 117.4(5) no
O(203) Ni(1) O(222) 168.20(10) no
O(222) C(222) C(223) 119.2(5) no
O(101) C(101) C(102) 109.3(3) no
Ni(1) O(222) C(222) 126.7(4) no
O(101) C(101) C(111) 108.6(4) no
C(222) C(223) C(224) 121.2(7) no
C(102) C(101) C(111) 115.2(6) no
C(223) C(224) C(225) 123.4(8) no
C(101) C(102) N(102) 108.7(5) no
C(224) C(225) C(226) 115.8(7) no
C(101) C(102) C(103) 114.5(4) no
C(221) C(226) C(225) 122.6(6) no
N(102) C(102) C(103) 106.3(4) no
Ni(1) N(102) C(102) 114.0(2) no
Ni(1) N(102) C(120) 125.3(4) no
C(102) N(102) C(120) 120.6(4) no
C(102) C(103) O(103) 108.5(5) no
Ni(1) O(103) C(103) 112.9(3) no
C(101) C(111) C(112) 118.9(7) no
C(101) C(111) C(116) 122.1(5) no
C(112) C(111) C(116) 119.0(7) no
C(111) C(112) C(113) 120.0(10) no
C(112) C(113) C(114) 122.0(10) no
C(113) C(114) C(115) 118.9(11) no
C(114) C(115) C(116) 120.2(11) no
C(111) C(116) C(115) 120.0(7) no
N(102) C(120) C(121) 126.3(5) no
C(120) C(121) C(122) 124.4(4) no
C(120) C(121) C(126) 116.2(5) no
C(122) C(121) C(126) 119.4(6) no
C(121) C(122) O(122) 124.0(6) no
C(121) C(122) C(123) 117.2(4) no
O(122) C(122) C(123) 118.8(6) no
Ni(1) O(122) C(122) 127.7(4) no
C(122) C(123) C(124) 122.3(7) no
C(123) C(124) C(125) 120.5(7) no
C(124) C(125) C(126) 118.9(5) no
C(121) C(126) C(125) 121.7(6) no
O(201) C(201) C(202) 108.6(5) no
O(201) C(201) C(211) 105.0(6) no
C(202) C(201) C(211) 115.0(6) no
Ni(1) N(202) C(202) 115.7(3) no
Ni(1) N(202) C(220) 126.2(4) no
C(202) N(202) C(220) 117.9(4) no
C(201) C(202) N(202) 107.9(5) no
C(201) C(202) C(203) 112.9(4) no
N(202) C(202) C(203) 107.2(4) no
Ni(1) O(203) C(203) 107.0(3) no
C(202) C(203) O(203) 108.6(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni(1) N(102) 2.016(4) no
Ni(1) O(103) 2.110(5) no
Ni(1) O(122) 1.988(4) no
Ni(1) N(202) 2.001(4) no
Ni(1) O(203) 2.241(4) no
Ni(1) O(222) 2.012(4) no
C(101) O(101) 1.446(6) no
C(101) C(102) 1.517(8) no
C(101) C(111) 1.522(8) no
C(102) N(102) 1.475(8) no
C(102) C(103) 1.535(7) no
N(102) C(120) 1.280(6) no
C(103) O(103) 1.429(7) no
C(111) C(112) 1.368(9) no
C(111) C(116) 1.370(12) no
C(112) C(113) 1.397(14) no
C(113) C(114) 1.33(2) no
C(114) C(115) 1.373(15) no
C(115) C(116) 1.413(12) no
C(120) C(121) 1.442(9) no
C(121) C(122) 1.413(9) no
C(121) C(126) 1.411(6) no
C(122) O(122) 1.298(5) no
C(122) C(123) 1.403(10) no
C(123) C(124) 1.366(7) no
C(124) C(125) 1.394(11) no
C(125) C(126) 1.365(11) no
C(201) O(201) 1.415(10) no
C(201) C(202) 1.545(10) no
C(201) C(211) 1.503(9) no
N(202) C(202) 1.455(7) no
N(202) C(220) 1.285(7) no
C(202) C(203) 1.521(9) no
O(203) C(203) 1.435(5) no
C(211) C(212) 1.362(11) no
C(211) C(216) 1.371(11) no
C(212) C(213) 1.407(14) no
C(213) C(214) 1.377(19) no
C(214) C(215) 1.363(17) no
C(215) C(216) 1.397(13) no
C(220) C(221) 1.443(9) no
C(221) C(222) 1.419(7) no
C(221) C(226) 1.391(8) no
C(222) O(222) 1.298(6) no
C(222) C(223) 1.404(10) no
C(223) C(224) 1.338(11) no
C(224) C(225) 1.409(11) no
C(225) C(226) 1.387(13) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(101) H(001) O(w1) 1_555 0.93(9) 1.78(9) 176(3) yes
O(201) H(002) O(w2) 1_555 0.75(6) 2.19(7) 167(7) yes
O(103) H(103) O(w2) 5_554 0.83(4) 1.81(4) 162(5) yes
O(203) H(203) O(101) 3_564 0.93(6) 1.87(6) 168(5) yes
