#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004074.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_2004074
loop_
_publ_author_name
'Huang, X.-Y.'
'Xiong, R.-G.'
'You, X.-Z.'
_publ_section_title
;
 The Adduct of Bis(O,O'-diethyl
 dithiophosphato)nickel(II) with 3-Aminopyridine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2261
_journal_page_last               2263
_journal_paper_doi               10.1107/S0108270195004999
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H32 N4 Ni O4 P2 S4'
_chemical_formula_weight         617.36
_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                 107.23(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.142(9)
_cell_length_b                   17.617(8)
_cell_length_c                   10.479(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.32
_cell_measurement_theta_min      13.95
_cell_volume                     1435.6(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0058
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2769
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_type
'empirical, \y scan (Molecular Structure Corporation, 1986)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2130
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          2257
_reflns_number_total             2624
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1261.cif
_cod_data_source_block           ab1261a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1436(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004074
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 1.0000 0 1.0000 2.90(2)
S(1) .93050(10) -.08006(5) .79500(9) 4.28(4)
S(2) .73190(10) -.06119(4) 1.02180(10) 4.03(4)
P .73270(10) -0.11240(4) .85480(10) 3.99(4)
O(1) .7209(3) -0.20220(10) .8647(3) 5.20(10)
O(2) .5536(3) -0.10540(10) .7429(3) 5.70(10)
N(1) .8518(3) .08860(10) .8885(2) 3.30(10)
N(2) .5255(4) .2240(2) .9188(3) 4.90(10)
C(1) .7336(4) .1254(2) .9302(3) 3.20(10)
C(2) .6419(4) .1877(2) .8667(3) 3.60(10)
C(3) .6773(5) .2130(2) .7521(4) 4.8(2)
C(4) .7946(5) .1750(2) .7068(4) 5.1(2)
C(5) .8806(4) .1135(2) .7756(3) 4.20(10)
C(6) .8567(5) -0.2455(2) .9560(5) 6.0(2)
C(7) .8140(6) -0.3272(2) .9377(5) 6.6(2)
C(8) .4778(6) -.0334(3) .6971(5) 7.4(2)
C(9) .3026(7) -.0426(3) .6156(6) 9.1(3)
H(1) .4718 .1889 .9710 5.8
H(2) .4613 .2592 .8506 5.8
H(3) .7163 .1071 .9967 3.9
H(4) .6060 .2489 .7008 5.7
H(5) .8216 .1902 .6259 6.1
H(6) .9727 .0856 .7478 5.0
H(7) .8644 -0.2310 1.0342 7.1
H(8) .9682 -0.2332 .9415 7.1
H(9) .9133 -0.3581 .9979 7.9
H(10) .7037 -0.3358 .9491 7.9
H(11) .8135 -0.3384 .8462 7.9
H(12) .4788 -0.0023 .7719 8.9
H(13) .5422 -0.0089 .6466 8.9
H(14) .2546 .0053 .5844 11.0
H(15) .3016 -0.0738 .5402 11.0
H(16) .2382 -0.0666 .6654 11.0
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
N(1) Ni N(1) . 3_757 180.00 yes
N(1) Ni S(1) . . 89.71(9) yes
N(1) Ni S(2) . . 89.90(10) yes
S(1) P S(2) . . 111.52(8) yes
O(1) P S(1) . . 112.20(10) yes
S(1) Ni S(2) . . 81.58(7) yes
N(1) Ni S(2) 3_757 . 90.10(10) yes
S(1) Ni N(1) . 3_757 90.29(9) yes
O(1) P O(2) . . 93.8(2) yes
O(2) P S(2) . . 112.20(10) yes
H(2) N(2) H(1) . . 124.38 no
H(2) N(2) C(2) . . 106.68 no
H(1) N(2) C(2) . . 112.90 no
H(3) C(1) N(1) . . 114.26 no
H(3) C(1) C(2) . . 121.26 no
H(4) C(3) C(4) . . 121.49 no
H(4) C(3) C(2) . . 118.05 no
H(5) C(4) C(3) . . 122.02 no
H(5) C(4) C(5) . . 117.58 no
H(6) C(5) N(1) . . 115.66 no
H(6) C(5) C(4) . . 122.68 no
H(7) C(6) H(8) . . 105.98 no
H(7) C(6) O(1) . . 107.76 no
H(7) C(6) C(7) . . 111.56 no
H(8) C(6) O(1) . . 109.85 no
H(8) C(6) C(7) . . 112.67 no
H(10) C(7) H(11) . . 111.13 no
H(10) C(7) H(9) . . 116.18 no
H(10) C(7) C(6) . . 109.38 no
H(11) C(7) H(9) . . 105.70 no
H(11) C(7) C(6) . . 104.81 no
H(9) C(7) C(6) . . 109.00 no
H(13) C(8) H(12) . . 108.91 no
H(13) C(8) O(2) . . 109.58 no
H(13) C(8) C(9) . . 109.45 no
H(12) C(8) O(2) . . 109.57 no
H(12) C(8) C(9) . . 108.59 no
H(16) C(9) H(14) . . 110.45 no
H(16) C(9) H(15) . . 109.22 no
H(16) C(9) C(8) . . 109.75 no
H(14) C(9) H(15) . . 108.95 no
H(14) C(9) C(8) . . 109.88 no
H(15) C(9) C(8) . . 108.55 no
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
Ni N(1) . 2.103(3) yes
Ni S(1) . 2.491(2) yes
Ni S(2) . 2.505(3) yes
P S(1) . 1.977(2) yes
O(1) C(6) . 1.446(5) yes
Ni N(1) 3_757 2.103(3) yes
Ni S(1) 3_757 2.491(2) yes
Ni S(2) 3_757 2.505(3) yes
P O(2) . 1.582(3) yes
O(2) C(8) . 1.430(5) yes
N(2) H(2) . 0.973 no
N(2) H(1) . 1.008 no
C(1) H(3) . 0.816 no
C(3) H(4) . 0.918 no
C(4) H(5) . 0.974 no
C(5) H(6) . 1.009 no
C(6) H(7) . 0.843 no
C(6) H(8) . 0.988 no
C(7) H(10) . 0.953 no
C(7) H(11) . 0.978 no
C(7) H(9) . 1.022 no
C(8) H(13) . 0.952 no
C(8) H(12) . 0.954 no
C(9) H(16) . 0.943 no
C(9) H(14) . 0.946 no
C(9) H(15) . 0.960 no
