#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/84/2208481.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_2208481
loop_
_publ_author_name
'Ding, Yang-Jun'
'Sun, Yu-Xi'
'Zhang, Nian-Wei'
_publ_section_title
;
 Bis(2-aminoacetato-κ²N,O)aquanickel(II)
;
_journal_coeditor_code           AT2011
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m728
_journal_page_last               m730
_journal_paper_doi               10.1107/S1600536806007963
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C2 H5 N O2)2 (H2 O)]'
_chemical_formula_moiety         'C4 H10 N2 Ni O5'
_chemical_formula_sum            'C4 H10 N2 Ni O5'
_chemical_formula_weight         224.85
_chemical_name_systematic
;
Bis(2-aminoacetato-κ²N,O)aquanickel(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2174(15)
_cell_length_b                   10.823(3)
_cell_length_c                   13.517(4)
_cell_measurement_reflns_used    652
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      16.57
_cell_measurement_theta_min      2.411
_cell_volume                     763.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8284
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.385
_refine_ls_abs_structure_details 'Flack (1983), with 634 Freidel pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1585
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0506
_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)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                1245
_reflns_number_total             1585
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2011.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208481
_cod_database_fobs_code          2208481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_refinement_flags
_atom_site_occupancy
Ni Ni1 0.91017(13) 0.85300(7) 0.84884(5) 0.02709(19) Uani d . 1
O O1 0.6941(7) 0.7590(4) 0.7577(3) 0.0392(11) Uani d . 1
O O2 0.6718(8) 0.6841(4) 0.6063(3) 0.0446(12) Uani d . 1
O O3 0.6735(6) 0.8320(4) 0.9602(3) 0.0287(10) Uani d . 1
O O4 0.6248(8) 0.8713(4) 1.1197(2) 0.0437(11) Uani d . 1
O O5 0.6970(11) 1.0375(4) 0.7983(3) 0.0646(16) Uani d D 1
N N1 1.1463(8) 0.8681(5) 0.7333(3) 0.0421(14) Uani d . 1
H H1A 1.1804 0.9483 0.7218 0.050 Uiso calc R 1
H H1B 1.2951 0.8296 0.7467 0.050 Uiso calc R 1
N N2 1.1349(9) 0.9339(4) 0.9477(3) 0.0317(12) Uani d . 1
H H2A 1.2792 0.8894 0.9553 0.038 Uiso calc R 1
H H2B 1.1789 1.0097 0.9261 0.038 Uiso calc R 1
C C1 0.7790(11) 0.7462(5) 0.6712(4) 0.0323(15) Uani d . 1
C C2 1.0279(10) 0.8125(5) 0.6447(5) 0.0364(16) Uani d . 1
H H2C 1.1464 0.7541 0.6151 0.044 Uiso calc R 1
H H2D 0.9926 0.8766 0.5964 0.044 Uiso calc R 1
C C3 0.7464(10) 0.8780(5) 1.0411(4) 0.0264(14) Uani d . 1
C C4 1.0028(10) 0.9444(6) 1.0431(5) 0.0367(17) Uani d . 1
H H4A 0.9757 1.0310 1.0585 0.044 Uiso calc R 1
H H4B 1.1095 0.9092 1.0947 0.044 Uiso calc R 1
H H5A 0.749(11) 1.071(4) 0.748(3) 0.050 Uiso d D 1
H H5B 0.585(8) 1.078(4) 0.826(3) 0.050 Uiso d D 1
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
Ni1 0.0179(3) 0.0389(4) 0.0245(3) -0.0066(4) 0.0010(4) -0.0021(4)
O1 0.033(2) 0.051(3) 0.034(3) -0.010(2) 0.006(2) -0.004(2)
O2 0.046(3) 0.049(3) 0.039(3) -0.003(2) 0.001(2) -0.014(2)
O3 0.019(2) 0.043(3) 0.025(2) -0.0057(18) -0.0005(16) -0.0050(19)
O4 0.037(2) 0.061(3) 0.033(2) -0.006(2) 0.006(2) -0.002(2)
O5 0.089(4) 0.057(3) 0.047(3) 0.030(3) 0.021(3) 0.017(3)
N1 0.038(3) 0.049(3) 0.040(3) -0.006(3) 0.004(2) 0.003(3)
N2 0.021(3) 0.030(3) 0.044(3) 0.000(2) -0.006(2) -0.001(2)
C1 0.032(3) 0.038(4) 0.027(4) 0.004(3) -0.003(3) -0.003(3)
C2 0.035(3) 0.040(4) 0.035(4) 0.003(3) 0.009(3) 0.005(3)
C3 0.021(3) 0.026(4) 0.032(3) 0.002(3) 0.000(3) 0.000(3)
C4 0.026(3) 0.041(4) 0.043(4) 0.001(3) 0.002(3) -0.006(3)
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
_geom_angle_publ_flag
O1 Ni1 N1 84.6(2) y
O3 Ni1 N2 84.6(2) y
O1 Ni1 O3 93.4(2) y
N2 Ni1 N1 97.3(2) y
N1 Ni1 O5 89.7(2) y
N2 Ni1 O5 95.7(2) y
O1 Ni1 O5 89.2(2) y
O3 Ni1 O5 91.3(2) y
O1 Ni1 N2 174.8(2) y
O3 Ni1 N1 177.7(2) y
C1 O1 Ni1 116.1(4) ?
C3 O3 Ni1 115.5(3) ?
Ni1 O5 H5A 117(4) ?
Ni1 O5 H5B 130(4) ?
H5A O5 H5B 113(3) ?
C2 N1 Ni1 110.1(3) ?
C2 N1 H1A 109.6 ?
Ni1 N1 H1A 109.6 ?
C2 N1 H1B 109.6 ?
Ni1 N1 H1B 109.6 ?
H1A N1 H1B 108.2 ?
C4 N2 Ni1 110.4(3) ?
C4 N2 H2A 109.6 ?
Ni1 N2 H2A 109.6 ?
C4 N2 H2B 109.6 ?
Ni1 N2 H2B 109.6 ?
H2A N2 H2B 108.1 ?
O2 C1 O1 124.0(6) ?
O2 C1 C2 118.2(5) ?
O1 C1 C2 117.8(6) ?
N1 C2 C1 110.9(5) ?
N1 C2 H2C 109.5 ?
C1 C2 H2C 109.5 ?
N1 C2 H2D 109.5 ?
C1 C2 H2D 109.5 ?
H2C C2 H2D 108.0 ?
O4 C3 O3 124.5(5) ?
O4 C3 C4 117.6(5) ?
O3 C3 C4 117.9(5) ?
N2 C4 C3 111.2(5) ?
N2 C4 H4A 109.4 ?
C3 C4 H4A 109.4 ?
N2 C4 H4B 109.4 ?
C3 C4 H4B 109.4 ?
H4A C4 H4B 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 1.996(4) y
Ni1 N2 1.982(4) y
Ni1 O1 1.955(4) y
Ni1 O3 1.960(3) y
Ni1 O5 2.385(4) y
O1 C1 1.258(6) ?
O2 C1 1.239(6) ?
O3 C3 1.261(6) ?
O4 C3 1.240(6) ?
O5 H5A 0.821(10) ?
O5 H5B 0.823(10) ?
N1 C2 1.476(7) ?
N1 H1A 0.9000 ?
N1 H1B 0.9000 ?
N2 C4 1.466(7) ?
N2 H2A 0.9000 ?
N2 H2B 0.9000 ?
C1 C2 1.526(7) ?
C2 H2C 0.9700 ?
C2 H2D 0.9700 ?
C3 C4 1.519(7) ?
C4 H4A 0.9700 ?
C4 H4B 0.9700 ?
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 H1B O1 1_655 0.90 2.22 3.110(6) 168.8
N2 H2A O3 1_655 0.90 2.15 3.024(6) 163.5
N2 H2B O2 3_756 0.90 2.09 2.980(6) 170.6
O5 H5A O4 2_674 0.821(10) 1.952(12) 2.769(6) 173(5)
O5 H5B O2 3_656 0.823(10) 1.986(13) 2.808(6) 177(6)
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
_geom_torsion_publ_flag
O3 Ni1 O1 C1 -178.9(4) y
N1 Ni1 O1 C1 0.0(4) y
O5 Ni1 O1 C1 89.8(4) y
O1 Ni1 O3 C3 177.6(4) y
N2 Ni1 O3 C3 2.5(4) y
O5 Ni1 O3 C3 -93.1(4) y
O1 Ni1 N1 C2 4.4(4) y
N2 Ni1 N1 C2 179.5(4) y
O5 Ni1 N1 C2 -84.8(4) y
O3 Ni1 N2 C4 -4.9(4) y
N1 Ni1 N2 C4 176.3(4) y
O5 Ni1 N2 C4 85.9(4) y
Ni1 O1 C1 O2 176.2(4) ?
Ni1 O1 C1 C2 -4.5(6) ?
Ni1 N1 C2 C1 -7.4(5) ?
O2 C1 C2 N1 -172.6(5) ?
O1 C1 C2 N1 8.0(7) y
Ni1 O3 C3 O4 -178.3(4) ?
Ni1 O3 C3 C4 0.6(6) ?
Ni1 N2 C4 C3 6.3(6) ?
O4 C3 C4 N2 174.2(5) ?
O3 C3 C4 N2 -4.7(7) y
