#------------------------------------------------------------------------------
#$Date: 2018-07-10 05:18:52 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/25/2242551.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_2242551
loop_
_publ_author_name
'Zeghouan, Ouahida'
'Dems, Mohamed AbdEsselem'
'Sellami, Seifeddine'
'Merazig, Hocine'
'Daran, Jean Claude'
_publ_section_title
;
 A strongly fluorescent NiII complex with 2-(2-hydroxyethyl)pyridine
 ligands: synthesis, characterization and theoretical analysis and
 comparison with a related polymeric CuII complex
;
_journal_coeditor_code           VN2135
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1042
_journal_page_last               1048
_journal_paper_doi               10.1107/S2056989018009301
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ni (C7 H9 N O)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C14 H22 N2 Ni O4 2+, 2(N O3 -)'
_chemical_formula_structural     'C14 H22 N4 Ni1 O10'
_chemical_formula_sum            'C14 H22 N4 Ni O10'
_chemical_formula_weight         465.05
_chemical_name_common
'Diaqua[bis(2-(2-hydroxyethyl)pyridine-κ2N,O) nickel (II)] dinitrate'
_chemical_name_systematic
;
Diaquabis[2-(2-hydroxyethyl)pyridine-κ²N,O)nickel(II)
dinitrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                96.785(5)
_cell_angle_beta                 113.856(5)
_cell_angle_gamma                109.140(5)
_cell_formula_units_Z            1
_cell_length_a                   7.782(5)
_cell_length_b                   8.185(5)
_cell_length_c                   8.811(5)
_cell_measurement_reflns_used    1536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.78
_cell_measurement_theta_min      2.75
_cell_volume                     464.0(5)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012),
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and
Mercury (Macrae et al., 2006)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla et al.,  2003)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker APEXII'
_diffrn_measurement_method       φ
_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  0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2478
_diffrn_reflns_theta_full        29.100
_diffrn_reflns_theta_max         29.120
_diffrn_reflns_theta_min         3.002
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' green'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' prism'
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0235P)²+0.1863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                2471
_reflns_number_total             2478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vn2135sup1.cif
_cod_data_source_block           I
_cod_database_code               2242551
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ni Ni1 0.500000 0.500000 1.000000 0.01030(6) Uani d 1
O O1W 0.76119(11) 0.49746(9) 0.98827(9) 0.01538(14) Uani d 1
H H2W 0.870471 0.591206 1.051410 0.023 Uiso d 1
H H1W 0.786623 0.405991 1.002286 0.023 Uiso d 1
O O1 0.36368(11) 0.22139(9) 0.92461(9) 0.01563(14) Uani d 1
H H1 0.312496 0.167495 0.978813 0.023 Uiso d 1
O O3 0.88841(12) 0.18215(11) 0.80898(10) 0.02212(16) Uani d 1
O O4 0.81394(14) 0.18243(11) 1.02219(11) 0.02427(17) Uani d 1
O O2 0.77192(14) -0.06798(10) 0.86796(11) 0.02611(18) Uani d 1
N N1 0.36503(12) 0.49127(11) 0.73709(10) 0.01265(15) Uani d 1
N N2 0.82483(13) 0.09922(11) 0.89982(11) 0.01520(16) Uani d 1
C C2 0.26126(17) 0.10590(13) 0.75001(13) 0.01930(19) Uani d 1
H H2B 0.116946 0.085298 0.694728 0.023 Uiso calc 1
H H2A 0.268633 -0.009987 0.751370 0.023 Uiso calc 1
C C3 0.36373(16) 0.19383(13) 0.64843(13) 0.01691(18) Uani d 1
H H3A 0.511649 0.232402 0.715215 0.020 Uiso calc 1
H H3B 0.315995 0.104372 0.541211 0.020 Uiso calc 1
C C7 0.24432(16) 0.64650(14) 0.52920(13) 0.01830(19) Uani d 1
H H7 0.220254 0.747349 0.506920 0.022 Uiso calc 1
C C6 0.20270(16) 0.50690(15) 0.39547(13) 0.01914(19) Uani d 1
H H6 0.151505 0.513073 0.281924 0.023 Uiso calc 1
C C8 0.32254(15) 0.63218(13) 0.69660(12) 0.01527(17) Uani d 1
H H8 0.346937 0.724379 0.785476 0.018 Uiso calc 1
C C4 0.32151(14) 0.35408(13) 0.60574(12) 0.01359(17) Uani d 1
C C5 0.23876(16) 0.35837(14) 0.43420(12) 0.01737(18) Uani d 1
H H5 0.207865 0.261841 0.346023 0.021 Uiso calc 1
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 0 '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 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ni1 O1 2_667 . 180.0
O1 Ni1 O1W 2_667 2_667 90.74(4)
O1 Ni1 O1W . 2_667 89.26(4)
O1 Ni1 O1W 2_667 . 89.26(4)
O1 Ni1 O1W . . 90.74(4)
O1W Ni1 O1W 2_667 . 180.0
O1 Ni1 N1 2_667 . 91.32(3)
O1 Ni1 N1 . . 88.68(3)
O1W Ni1 N1 2_667 . 90.00(4)
O1W Ni1 N1 . . 90.00(4)
O1 Ni1 N1 2_667 2_667 88.68(3)
O1 Ni1 N1 . 2_667 91.32(3)
O1W Ni1 N1 2_667 2_667 90.00(4)
O1W Ni1 N1 . 2_667 90.00(4)
N1 Ni1 N1 . 2_667 180.0
Ni1 O1W H2W . . 114.9
Ni1 O1W H1W . . 117.1
H2W O1W H1W . . 108.6
C2 O1 Ni1 . . 125.84(6)
C2 O1 H1 . . 107.8
Ni1 O1 H1 . . 120.3
C8 N1 C4 . . 117.93(9)
C8 N1 Ni1 . . 118.03(6)
C4 N1 Ni1 . . 124.03(7)
O2 N2 O4 . . 119.76(9)
O2 N2 O3 . . 119.70(9)
O4 N2 O3 . . 120.54(9)
O1 C2 C3 . . 109.66(9)
O1 C2 H2B . . 109.7
C3 C2 H2B . . 109.7
O1 C2 H2A . . 109.7
C3 C2 H2A . . 109.7
H2B C2 H2A . . 108.2
C4 C3 C2 . . 113.88(9)
C4 C3 H3A . . 108.8
C2 C3 H3A . . 108.8
C4 C3 H3B . . 108.8
C2 C3 H3B . . 108.8
H3A C3 H3B . . 107.7
C8 C7 C6 . . 118.53(10)
C8 C7 H7 . . 120.7
C6 C7 H7 . . 120.7
C5 C6 C7 . . 118.83(10)
C5 C6 H6 . . 120.6
C7 C6 H6 . . 120.6
N1 C8 C7 . . 123.30(9)
N1 C8 H8 . . 118.3
C7 C8 H8 . . 118.3
N1 C4 C5 . . 121.60(9)
N1 C4 C3 . . 118.57(9)
C5 C4 C3 . . 119.83(9)
C6 C5 C4 . . 119.75(9)
C6 C5 H5 . . 120.1
C4 C5 H5 . . 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O1 2_667 2.0622(14)
Ni1 O1 . 2.0622(14)
Ni1 O1W 2_667 2.0831(15)
Ni1 O1W . 2.0831(15)
Ni1 N1 . 2.1019(14)
Ni1 N1 2_667 2.1019(14)
O1W H2W . 0.8426
O1W H1W . 0.8451
O1 C2 . 1.4374(14)
O1 H1 . 0.8184
O3 N2 . 1.2548(12)
O4 N2 . 1.2537(12)
O2 N2 . 1.2520(14)
N1 C8 . 1.3485(14)
N1 C4 . 1.3570(13)
C2 C3 . 1.5193(15)
C2 H2B . 0.9700
C2 H2A . 0.9700
C3 C4 . 1.5063(15)
C3 H3A . 0.9700
C3 H3B . 0.9700
C7 C8 . 1.3861(15)
C7 C6 . 1.3891(16)
C7 H7 . 0.9300
C6 C5 . 1.3848(16)
C6 H6 . 0.9300
C8 H8 . 0.9300
C4 C5 . 1.3930(15)
C5 H5 . 0.9300
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_distance_DA
_geom_hbond_angle_DHA
O1W H2W O3 2_767 0.84 1.95 2.7870(16) 175.9
O1W H2W N2 2_767 0.84 2.68 3.455(2) 152.7
O1W H1W O4 . 0.85 1.93 2.7720(19) 174.0
O1 H1 O2 2_657 0.82 1.88 2.6952(15) 171.8
O1 H1 N2 2_657 0.82 2.65 3.4208(17) 158.7
C2 H2B O3 1_455 0.97 2.64 3.378(2) 132.7
C3 H3A O1W . 0.97 2.55 3.2278(17) 127.2
C8 H8 O1 2_667 0.93 2.49 3.0136(19) 115.5
C8 H8 O4 2_667 0.93 2.66 3.4448(18) 143.0
C5 H5 O2 2_656 0.93 2.41 3.3076(19) 163.0

_cod_database_fobs_code 2242551
