#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003454.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_2003454
loop_
_publ_author_name
'Skoulika, S.'
'Michaelides, A.'
'Aubry, A.'
_publ_section_title
;
 Two Ternary NiII Complexes:
 Bisglycinato(1,10-phenanthroline)nickel(II) Trihydrate and
 Bisglycinato(2,2'-bipyridine)nickel(II) Trihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              843
_journal_page_last               846
_journal_paper_doi               10.1107/S0108270194012709
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H22 N4 Ni O7'
_chemical_formula_weight         441.1
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.11(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.467(1)
_cell_length_b                   9.304(1)
_cell_length_c                   15.752(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      16
_cell_volume                     1864.9(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3418
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.94
_refine_ls_goodness_of_fit_obs   1.216
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2874
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.7
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.006505F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          2874
_reflns_number_total             3249
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hr1020.cif
_cod_data_source_block           hr1020a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.006505F^2^]'
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) +
0.006505F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1864.9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H22 N4 Ni1 O7'
_cod_database_code               2003454
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ni .17629(4) .20136(6) .28404(3) 2.18(2)
O(1) .0594(2) .3288(3) .3035(2) 2.72(6)
O(2) -.0832(3) .3198(3) .3440(3) 4.95(9)
O(3) .2170(2) .3521(3) .2045(2) 2.74(6)
O(4) .1964(3) .4137(3) .0635(2) 4.07(7)
N(1) .2878(3) .2876(3) .3976(2) 2.76(7)
N(2) .3116(2) .0767(3) .2908(2) 2.58(6)
N(3) .1168(2) .0577(3) .3568(2) 2.63(6)
N(4) .0781(2) .1356(3) .1590(2) 2.65(7)
C(1) .2725(4) .3920(4) .4491(2) 3.26(9)
C(2) .3547(4) .4397(5) .5263(3) 4.3(1)
C(3) .4494(4) .3793(5) .5482(3) 4.3(1)
C(4) .5685(4) .2037(5) .5097(3) 4.5(1)
C(5) .5830(3) .1023(6) .4535(3) 4.5(1)
C(6) .5070(4) -.0508(5) .3161(3) 4.4(1)
C(7) .4199(4) -.0937(5) .2480(3) 4.3(1)
C(8) .3236(3) -.0286(4) .2384(3) 3.4(1)
C(9) .3840(3) .2289(4) .4177(2) 2.65(8)
C(10) .3991(3) .1183(4) .3595(2) 2.75(8)
C(11) .4688(3) .2708(5) .4935(3) 3.55(9)
C(12) .4981(3) .0563(5) .3751(3) 3.45(9)
C(13) -.0060(3) .2628(4) .3307(2) 2.72(8)
C(14) .0086(3) .1015(4) .3474(2) 2.79(8)
C(15) .1787(3) .3355(4) .1204(2) 2.71(8)
C(16) .1076(4) .2061(4) .0884(3) 3.7(1)
O(W1) .2810(3) .6161(4) .2884(2) 5.5(1)
O(W2) .1490(3) .7285(4) .3817(3) 5.5(1)
O(W3) .2095(4) .7844(4) .5703(4) 7.4(1)
H(C1) .198(3) .433(5) .437(3) 3
H(C2) .331(3) .522(5) .556(3) 3
H(C3) .502(3) .418(5) .599(3) 3
H(C4) .634(4) .232(5) .567(3) 3
H(C5) .637(3) .059(5) .450(3) 3
H(C6) .573(3) -.099(5) .316(3) 3
H(C7) .424(3) -.157(5) .209(3) 3
H(C8) .268(4) -.062(5) .200(3) 3
H'(C14) -.003(3) .065(5) .394(3) 3
H"(C14) -.034(3) .050(3) .295(3) 3
H'(C16) .055(4) .234(5) .047(3) 3
H"(C16) .127(4) .157(6) .064(3) 3
H'(N3) .157(3) .061(5) .425(3) 3
H"(N3) .124(4) -.046(5) .338(3) 3
H'(N4) .001(4) .166(5) .148(3) 3
H"(N4) .089(4) .033(5) .139(3) 3
H'(W1) .286(4) .677(5) .235(3) 3
H"(W1) .28(4) .518(5) .258(3) 3
H'(W2) .203(4) .679(5) .357(3) 3
H"(W2) .172(4) .722(5) .451(3) 3
H'(W3) .224(4) .699(5) .535(3) 3
H"(W3) .196(4) .891(5) .553(3) 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
O(1) Ni O(3) 93.80(10) yes
O(1) Ni N(1) 91.20(10) yes
O(1) Ni N(2) 169.00(10) yes
O(1) Ni N(3) 80.70(10) yes
O(1) Ni N(4) 91.70(10) yes
O(3) Ni N(1) 90.00(10) yes
O(3) Ni N(2) 90.40(10) yes
O(3) Ni N(3) 173.20(10) yes
O(3) Ni N(4) 80.70(10) yes
N(1) Ni N(2) 78.60(10) yes
N(1) Ni N(3) 94.20(10) yes
N(1) Ni N(4) 170.40(10) yes
N(2) Ni N(3) 95.80(10) yes
N(2) Ni N(4) 98.90(10) yes
N(3) Ni N(4) 95.30(10) yes
Ni O(1) C(13) 114.9(2) no
N(2) C(8) C(7) 123.6(3) no
N(1) C(9) C(10) 117.8(2) no
N(1) C(9) C(11) 122.5(2) no
C(10) C(9) C(11) 119.6(2) no
N(2) C(10) C(9) 116.2(3) no
Ni O(3) C(15) 116.9(2) no
Ni N(1) C(1) 126.5(3) no
Ni N(1) C(9) 114.5(2) no
C(1) N(1) C(9) 119.0(3) no
Ni N(2) C(8) 130.4(2) no
Ni N(2) C(10) 112.7(2) no
C(8) N(2) C(10) 116.9(3) no
Ni N(3) C(14) 108.2(2) no
Ni N(4) C(16) 110.0(2) no
N(1) C(1) C(2) 121.3(4) no
C(1) C(2) C(3) 120.0(4) no
C(2) C(3) C(11) 120.0(4) no
C(5) C(4) C(11) 121.3(4) no
C(4) C(5) C(12) 121.5(4) no
C(7) C(6) C(12) 119.6(4) no
C(6) C(7) C(8) 119.2(4) no
C(5) C(12) C(10) 118.0(4) no
C(6) C(12) C(10) 117.6(3) no
O(1) C(13) O(2) 124.5(3) no
O(1) C(13) C(14) 118.2(4) no
O(2) C(13) C(14) 117.3(4) no
N(2) C(10) C(12) 123.1(3) no
C(9) C(10) C(12) 120.6(3) no
C(3) C(11) C(4) 124.0(4) no
C(3) C(11) C(9) 117.1(4) no
C(4) C(11) C(9) 118.9(4) no
C(5) C(12) C(6) 124.4(4) no
N(3) C(14) C(13) 111.0(3) no
O(3) C(15) O(4) 125.3(3) no
O(3) C(15) C(16) 116.2(3) no
O(4) C(15) C(16) 118.5(3) no
N(4) C(16) C(15) 114.0(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni O(1) 2.073(3) yes
Ni O(3) 2.071(3) yes
Ni N(1) 2.084(3) yes
Ni N(2) 2.134(3) yes
Ni N(3) 2.085(3) yes
Ni N(4) 2.073(3) yes
O(1) C(13) 1.259(5) no
O(2) C(13) 1.242(6) no
O(3) C(15) 1.264(4) no
O(4) C(15) 1.237(5) no
N(1) C(1) 1.325(5) no
N(1) C(9) 1.344(3) no
N(2) C(8) 1.323(5) no
N(2) C(10) 1.370(4) no
N(3) C(14) 1.472(5) no
N(4) C(16) 1.456(6) no
C(1) C(2) 1.420(5) no
C(2) C(3) 1.332(7) no
C(3) C(11) 1.405(7) no
C(4) C(5) 1.351(8) no
C(4) C(11) 1.427(7) no
C(5) C(12) 1.446(5) no
C(6) C(7) 1.364(6) no
C(6) C(12) 1.395(7) no
C(7) C(8) 1.396(7) no
C(9) C(10) 1.438(4) no
C(9) C(11) 1.409(4) no
C(10) C(12) 1.398(5) no
C(13) C(14) 1.526(5) no
C(15) C(16) 1.516(6) no
