#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011408.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_2011408
loop_
_publ_author_name
'Gomes, Ligia'
'Sousa, Carla'
'Freire, Cristina'
'de Castro, Baltazar'
_publ_section_title
Diaqua{6,6'-dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne-N)]diphenolato-O,O'}nickel(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1201
_journal_page_last               1203
_journal_paper_doi               10.1107/S010827010001009X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni (C19 H20 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C19 H24 N2 Ni O6'
_chemical_formula_structural     'Ni (C19 H20 N2 O4)(H2 O)2'
_chemical_formula_sum            'C19 H24 N2 Ni O6'
_chemical_formula_weight         435.12
_chemical_name_common            Ni(t-salpd)
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4077(11)
_cell_length_b                   22.064(3)
_cell_length_c                   11.585(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      4.8
_cell_volume                     1893.5(5)
_computing_cell_refinement       'Stoe IPDS CELL (Stoe & Cie, 1996)'
_computing_data_collection       'Stoe IPDS EXPOSE (Stoe & Cie, 1996)'
_computing_data_reduction        'Stoe IPDS INTEGRATE (Stoe & Cie, 1996)'
_computing_molecular_graphics
'ORTEPIII for Windows (Johnson & Burnett, 1998)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Image Plate Detector System'
_diffrn_measurement_method       Area-detector
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .096
_diffrn_reflns_av_sigmaI/netI    .0503
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9095
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  .930
_exptl_absorpt_correction_T_min  .458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Stoe IPDS FACEIT; Stoe & Cie, 1996)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .864
_refine_diff_density_min         -.620
_refine_ls_extinction_coef       SHELXL93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_restrained_S_obs      1.10
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          -.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0533P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .105
_refine_ls_wR_factor_ref         .093
_reflns_number_gt                1583
_reflns_number_total             1898
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            da1141.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0533P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0533P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011408
_cod_database_fobs_code          2011408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 .01893(4) .2500 .39890(3) .0186(2) Uani d S 1 . Ni
O1 .0060(2) .31207(7) .27138(13) .0255(4) Uani d . 1 . O
N1 .0297(2) .32028(9) .5172(2) .0251(4) Uani d . 1 . N
O3 -.2629(3) .2500 .4184(2) .0289(5) Uani d S 1 . O
H3A -.315(4) .2749(17) .387(3) .063(11) Uiso d . 1 . H
O4 .0438(2) .36440(8) .07423(15) .0354(4) Uani d . 1 . O
O2 .3010(3) .2500 .3946(2) .0252(5) Uani d S 1 . O
H2A .341(4) .2750(15) .364(3) .050(10) Uiso d . 1 . H
C1 .0532(3) .36858(9) .2752(2) .0219(4) Uani d . 1 . C
C2 .0760(3) .40055(9) .1692(2) .0261(5) Uani d . 1 . C
C3 .1262(3) .45995(11) .1654(2) .0352(5) Uani d . 1 . C
H3 .141(4) .4805(17) .093(3) .065(10) Uiso d . 1 . H
C4 .1536(3) .49237(11) .2676(3) .0388(6) Uani d . 1 . C
H4 .193(4) .5323(15) .260(2) .043(7) Uiso d . 1 . H
C5 .1326(3) .46382(11) .3715(2) .0335(5) Uani d . 1 . C
H5 .145(4) .4850(15) .436(3) .046(8) Uiso d . 1 . H
C6 .0845(3) .40195(10) .3777(2) .0247(5) Uani d . 1 . C
C7 .0634(3) .37595(10) .4915(2) .0277(5) Uani d . 1 . C
H7 .087(4) .4078(13) .557(2) .036(7) Uiso d . 1 . H
C8 .0027(4) .30784(13) .6404(2) .0387(6) Uani d . 1 . C
H8A .055(4) .3416(17) .680(3) .051(8) Uiso d . 1 . H
H8B -.133(4) .3021(14) .661(2) .044(7) Uiso d . 1 . H
C9 .0942(5) .2500 .6804(3) .0389(8) Uani d S 1 . C
H9A .208(4) .2500 .666(3) .015(7) Uiso d S 1 . H
H9B .088(7) .2500 .761(5) .074(15) Uiso d S 1 . H
C10 .0576(5) .39064(15) -.0363(2) .0483(7) Uani d . 1 . C
H10A -.029(4) .4214(19) -.047(3) .058(10) Uiso d . 1 . H
H10B .025(4) .356(2) -.086(3) .056(10) Uiso d . 1 . H
H10C .186(5) .4073(18) -.051(3) .075(11) Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .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
_geom_angle_publ_flag
O1 Ni1 O1 7_565 . 85.55(9) yes
O1 Ni1 N1 7_565 . 174.30(7) yes
O1 Ni1 N1 . . 88.75(8) yes
O1 Ni1 N1 7_565 7_565 88.75(8) ?
O1 Ni1 N1 . 7_565 174.30(7) ?
N1 Ni1 N1 . 7_565 96.94(11) yes
O1 Ni1 O2 7_565 . 91.70(6) ?
O1 Ni1 O2 . . 91.70(6) yes
N1 Ni1 O2 . . 88.70(6) yes
N1 Ni1 O2 7_565 . 88.70(6) ?
O1 Ni1 O3 7_565 . 91.82(7) ?
O1 Ni1 O3 . . 91.82(7) yes
N1 Ni1 O3 . . 88.11(6) yes
N1 Ni1 O3 7_565 . 88.11(6) ?
O2 Ni1 O3 . . 175.20(10) yes
C1 O1 Ni1 . . 128.02(14) ?
C7 N1 C8 . . 115.5(2) ?
C7 N1 Ni1 . . 124.6(2) ?
C8 N1 Ni1 . . 119.9(2) ?
Ni1 O3 H3A . . 117(3) ?
C2 O4 C10 . . 118.3(2) ?
Ni1 O2 H2A . . 115(2) ?
O1 C1 C6 . . 124.9(2) ?
O1 C1 C2 . . 118.6(2) ?
C6 C1 C2 . . 116.4(2) ?
C3 C2 O4 . . 125.2(2) ?
C3 C2 C1 . . 122.4(2) ?
O4 C2 C1 . . 112.3(2) ?
C2 C3 C4 . . 120.3(2) ?
C2 C3 H3 . . 121(2) ?
C4 C3 H3 . . 119(2) ?
C5 C4 C3 . . 119.6(2) ?
C5 C4 H4 . . 123.3(16) ?
C3 C4 H4 . . 117.0(16) ?
C4 C5 C6 . . 121.2(2) ?
C4 C5 H5 . . 119(2) ?
C6 C5 H5 . . 120(2) ?
C5 C6 C1 . . 120.1(2) ?
C5 C6 C7 . . 117.2(2) ?
C1 C6 C7 . . 122.7(2) ?
N1 C7 C6 . . 127.6(2) ?
N1 C7 H7 . . 120.3(16) ?
C6 C7 H7 . . 112.0(16) ?
N1 C8 C9 . . 113.1(2) ?
N1 C8 H8A . . 106(2) ?
C9 C8 H8A . . 109(2) ?
N1 C8 H8B . . 112.2(15) ?
C9 C8 H8B . . 105.0(17) ?
H8A C8 H8B . . 112(2) ?
C8 C9 C8 7_565 . 114.5(3) ?
C8 C9 H9A 7_565 . 112.2(9) ?
C8 C9 H9A . . 112.2(9) ?
C8 C9 H9B 7_565 . 106.4(15) ?
C8 C9 H9B . . 106.4(15) ?
H9A C9 H9B . . 104(4) ?
O4 C10 H10A . . 112(2) ?
O4 C10 H10B . . 101(2) ?
H10A C10 H10B . . 108(3) ?
O4 C10 H10C . . 111(2) ?
H10A C10 H10C . . 110(3) ?
H10B C10 H10C . . 114(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 7_565 2.017(2) ?
Ni1 O1 . 2.017(2) yes
Ni1 N1 . 2.071(2) yes
Ni1 N1 7_565 2.071(2) ?
Ni1 O2 . 2.090(2) yes
Ni1 O3 . 2.100(2) yes
O1 C1 . 1.295(3) ?
N1 C7 . 1.289(3) ?
N1 C8 . 1.467(3) ?
O3 H3A . .76(3) ?
O4 C2 . 1.380(3) ?
O4 C10 . 1.409(3) ?
O2 H2A . .72(3) ?
C1 C6 . 1.417(3) ?
C1 C2 . 1.425(3) ?
C2 C3 . 1.363(3) ?
C3 C4 . 1.398(4) ?
C3 H3 . .96(3) ?
C4 C5 . 1.368(4) ?
C4 H4 . .93(3) ?
C5 C6 . 1.413(3) ?
C5 H5 . .89(3) ?
C6 C7 . 1.446(3) ?
C7 H7 . 1.05(3) ?
C8 C9 . 1.518(3) ?
C8 H8A . .96(4) ?
C8 H8B . 1.04(3) ?
C9 C8 7_565 1.518(4) ?
C9 H9A . .86(3) ?
C9 H9B . .94(5) ?
C10 H10A . .94(4) ?
C10 H10B . .99(4) ?
C10 H10C . 1.03(4) ?
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
_geom_hbond_publ_flag
O2 H2A O1 6_656 .72(3) 2.15(3) 2.810(3) 152(4) yes
O3 H3A O1 6_556 .76(3) 2.41(3) 3.107(3) 152(4) yes
