#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/48/2234873.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_2234873
loop_
_publ_author_name
'Seifollahi Bazarjani, Mahdi'
'Foro, Sabine'
'Donner, Wolfgang'
'Gurlo, Aleksander'
'Riedel, Ralf'
_publ_section_title
;
 trans-Bis(acetato-κO)bis(2-aminoethanol-κ²N,O)nickel(II)
;
_journal_coeditor_code           ZL2465
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m567
_journal_page_last               m568
_journal_paper_doi               10.1107/S1600536812014237
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C2 H3 O2)2 (C2 H7 N O)2]'
_chemical_formula_moiety         'C8 H20 N2 Ni O6'
_chemical_formula_sum            'C8 H20 N2 Ni O6'
_chemical_formula_weight         298.97
_chemical_name_systematic
;
trans-Bis(acetato-κO)bis(2-aminoethanol-
κ²N,O)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3284(5)
_cell_length_b                   9.2160(10)
_cell_length_c                   13.133(2)
_cell_measurement_reflns_used    1155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.70
_cell_volume                     643.17(13)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using ω and 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2309
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1314
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0363
_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)+(0.0555P)²+0.1361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                1035
_reflns_number_total             1314
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2465.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234873
_cod_database_fobs_code          2234873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 -0.0425(6) 0.1901(3) 0.0329(3) 0.0405(7) Uani d . 1 1
H H1A -0.1460 0.1586 -0.0269 0.049 Uiso calc R 1 1
H H1B -0.0414 0.1133 0.0834 0.049 Uiso calc R 1 1
C C2 -0.2241(5) 0.7831(3) -0.0038(2) 0.0373(7) Uani d . 1 1
H H2A -0.2846 0.8673 0.0314 0.045 Uiso calc R 1 1
H H2B -0.3346 0.7669 -0.0648 0.045 Uiso calc R 1 1
C C3 0.2827(5) 0.4706(3) 0.2084(2) 0.0344(7) Uani d . 1 1
C C4 0.5055(6) 0.5114(5) 0.2804(2) 0.0572(10) Uani d . 1 1
H H4A 0.5577 0.6085 0.2658 0.069 Uiso calc R 1 1
H H4B 0.6417 0.4455 0.2717 0.069 Uiso calc R 1 1
H H4C 0.4587 0.5064 0.3495 0.069 Uiso calc R 1 1
N N1 -0.2255(4) 0.6560(3) 0.06274(18) 0.0304(5) Uani d D 1 1
H H11N -0.373(4) 0.624(3) 0.069(2) 0.036 Uiso d D 1 1
H H12N -0.161(5) 0.681(3) 0.1224(16) 0.036 Uiso d D 1 1
O O1 -0.1486(4) 0.3187(2) 0.07349(15) 0.0315(5) Uani d D 1 1
H H1O -0.077(5) 0.328(4) 0.1293(16) 0.038 Uiso d D 1 1
O O2 0.2717(3) 0.5287(2) 0.12075(15) 0.0331(5) Uani d . 1 1
O O3 0.1255(4) 0.3817(3) 0.23830(16) 0.0475(6) Uani d . 1 1
Ni Ni1 0.0000 0.5000 0.0000 0.02502(18) Uani d S 1 2
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'
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 C1 C2 . 3_565 111.2(2)
O1 C1 H1A . . 109.4
C2 C1 H1A 3_565 . 109.4
O1 C1 H1B . . 109.4
C2 C1 H1B 3_565 . 109.4
H1A C1 H1B . . 108.0
N1 C2 C1 . 3_565 109.1(2)
N1 C2 H2A . . 109.9
C1 C2 H2A 3_565 . 109.9
N1 C2 H2B . . 109.9
C1 C2 H2B 3_565 . 109.9
H2A C2 H2B . . 108.3
O3 C3 O2 . . 125.0(3)
O3 C3 C4 . . 118.6(3)
O2 C3 C4 . . 116.4(3)
C3 C4 H4A . . 109.5
C3 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C3 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C2 N1 Ni1 . . 106.76(16)
C2 N1 H11N . . 113(2)
Ni1 N1 H11N . . 111(2)
C2 N1 H12N . . 108(2)
Ni1 N1 H12N . . 110(2)
H11N N1 H12N . . 108(3)
C1 O1 Ni1 . . 108.21(16)
C1 O1 H1O . . 105(2)
Ni1 O1 H1O . . 100(2)
C3 O2 Ni1 . . 128.35(18)
N1 Ni1 N1 . 3_565 180.0
N1 Ni1 O2 . 3_565 90.00(9)
N1 Ni1 O2 3_565 3_565 90.00(9)
N1 Ni1 O2 . . 90.00(9)
N1 Ni1 O2 3_565 . 90.00(9)
O2 Ni1 O2 3_565 . 180.00(8)
N1 Ni1 O1 . 3_565 83.18(9)
N1 Ni1 O1 3_565 3_565 96.82(9)
O2 Ni1 O1 3_565 3_565 90.90(7)
O2 Ni1 O1 . 3_565 89.10(8)
N1 Ni1 O1 . . 96.82(9)
N1 Ni1 O1 3_565 . 83.18(9)
O2 Ni1 O1 3_565 . 89.10(8)
O2 Ni1 O1 . . 90.90(7)
O1 Ni1 O1 3_565 . 180.00(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.432(4)
C1 C2 3_565 1.518(4)
C1 H1A . 0.9700
C1 H1B . 0.9700
C2 N1 . 1.462(4)
C2 C1 3_565 1.518(4)
C2 H2A . 0.9700
C2 H2B . 0.9700
C3 O3 . 1.255(3)
C3 O2 . 1.267(4)
C3 C4 . 1.510(4)
C4 H4A . 0.9600
C4 H4B . 0.9600
C4 H4C . 0.9600
N1 Ni1 . 2.082(2)
N1 H11N . 0.849(17)
N1 H12N . 0.863(17)
O1 Ni1 . 2.1129(19)
O1 H1O . 0.805(17)
O2 Ni1 . 2.0841(19)
Ni1 N1 3_565 2.082(2)
Ni1 O2 3_565 2.0841(19)
Ni1 O1 3_565 2.1129(19)
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
N1 H11N O2 1_455 0.849(17) 2.236(18) 3.071(3) 168(3)
N1 H12N O3 2 0.863(17) 2.60(2) 3.352(3) 146(3)
O1 H1O O3 . 0.805(17) 1.799(19) 2.587(3) 166(3)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C1 C2 N1 Ni1 3_565 . -43.2(3)
C2 C1 O1 Ni1 3_565 . 32.6(3)
O3 C3 O2 Ni1 . . 0.3(4)
C4 C3 O2 Ni1 . . 179.4(2)
C2 N1 Ni1 O2 . 3_565 -70.53(18)
C2 N1 Ni1 O2 . . 109.47(18)
C2 N1 Ni1 O1 . 3_565 20.37(17)
C2 N1 Ni1 O1 . . -159.63(17)
C3 O2 Ni1 N1 . . 84.3(2)
C3 O2 Ni1 N1 . 3_565 -95.7(2)
C3 O2 Ni1 O1 . 3_565 167.5(2)
C3 O2 Ni1 O1 . . -12.5(2)
C1 O1 Ni1 N1 . . 173.11(17)
C1 O1 Ni1 N1 . 3_565 -6.89(17)
C1 O1 Ni1 O2 . 3_565 83.22(17)
C1 O1 Ni1 O2 . . -96.78(17)
