#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/75/2007562.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_2007562
loop_
_publ_author_name
'Jian, Fang-Fang'
'Wang, Zuo-Xiang'
'Fun, Hoong-Kun'
'Bai, Zhi-Ping'
'You, Xiao-Zeng'
'Razak, Ibrahim Abdul'
'Chinnakali, Kandasamy'
_publ_section_title
;
 A New Polymorph of
 Bis(di-n-propyldithiocarbamato-S,S')nickel(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800044
_journal_paper_doi               10.1107/S0108270198099442
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni (C7 H14 N1 S2)2]'
_chemical_formula_sum            'C14 H28 N2 Ni S4'
_chemical_formula_weight         411.33
_chemical_name_systematic
;
Bis(di(n-propyl)dithiocarbamate) Nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                102.0950(10)
_cell_angle_beta                 107.8630(10)
_cell_angle_gamma                98.0200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3429(4)
_cell_length_b                   11.0878(4)
_cell_length_c                   12.1128(5)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      1.50
_cell_volume                     1017.49(7)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996c)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1996b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       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  0.020
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6657
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0470P)²+0.3828P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.115
_reflns_number_observed          3302
_reflns_number_total             4522
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            qb0053.cif
_cod_data_source_block           qb0053
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3828P] 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^)+(0.0470P)^2^+0.3828P] 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               2007562
_cod_database_fobs_code          2007562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1A .0000 .5000 .5000 .05655(17) Uani d S 1 . . Ni
Ni1B .0000 .0000 1.0000 .05716(17) Uani d S 1 . . Ni
N1A -.4032(3) .2461(2) .2491(2) .0569(6) Uani d . 1 . . N
N1B -.0153(4) .2324(2) .7876(2) .0641(7) Uani d . 1 . . N
S1A -.07213(11) .37245(8) .31823(7) .0659(2) Uani d . 1 . . S
S2A -.27204(11) .41866(8) .46547(7) .0671(2) Uani d . 1 . . S
S2B -.03355(12) .19263(8) .99591(8) .0665(2) Uani d . 1 . . S
S1B .04518(12) .01110(8) .83181(8) .0679(2) Uani d . 1 . . S
C1A -.2706(4) .3319(3) .3302(3) .0535(7) Uani d . 1 . . C
C2A -.3940(5) .1801(3) .1328(3) .0726(9) Uani d . 1 . . C
H2AA -.4384 .0902 .1170 .087 Uiso calc R 1 . . H
H2AB -.2741 .1923 .1384 .087 Uiso calc R 1 . . H
C3A -.4943(6) .2252(5) .0281(3) .1019(15) Uani d . 1 . . C
H3AA -.4910 .1728 -.0458 .122 Uiso calc R 1 . . H
H3AB -.6140 .2137 .0231 .122 Uiso calc R 1 . . H
C4A -.4299(9) .3572(5) .0363(4) .123(2) Uani d . 1 . . C
H4AA -.4994 .3791 -.0328 .185 Uiso calc R 1 . . H
H4AB -.3124 .3693 .0391 .185 Uiso calc R 1 . . H
H4AC -.4356 .4102 .1080 .185 Uiso calc R 1 . . H
C5A -.5628(4) .2105(3) .2734(3) .0692(9) Uani d D 1 . . C
H5AA -.6612 .2113 .2056 .083 Uiso calc PR .50 A 1 H
H5AB -.5617 .2719 .3438 .083 Uiso calc PR .50 A 1 H
H5AC -.6537 .1678 .1984 .083 Uiso d PR .50 A 2 H
H5AD -.5940 .2860 .3075 .083 Uiso d PR .50 A 2 H
C6A -.5816(12) .0769(10) .2953(10) .087(3) Uani d PDU .50 B 1 C
H6AA -.6809 .0609 .3200 .105 Uiso calc PR .50 B 1 H
H6AB -.6044 .0146 .2198 .105 Uiso calc PR .50 B 1 H
C7A -.4254(14) .0588(12) .3891(12) .122(4) Uani d PDU .50 B 1 C
H7AA -.4470 -.0255 .3978 .183 Uiso calc PR .50 B 1 H
H7AB -.4032 .1186 .4648 .183 Uiso calc PR .50 B 1 H
H7AC -.3270 .0717 .3644 .183 Uiso calc PR .50 B 1 H
C6AA -.5513(13) .1259(8) .3569(8) .080(3) Uani d PDU .50 B 2 C
H6AC -.6604 .1085 .3697 .095 Uiso calc PR .50 B 2 H
H6AD -.4628 .1693 .4342 .095 Uiso calc PR .50 B 2 H
C7AA -.5089(19) .0027(9) .3066(11) .104(3) Uani d PDU .50 B 2 C
H7AD -.5022 -.0485 .3620 .155 Uiso calc PR .50 B 2 H
H7AE -.4000 .0196 .2950 .155 Uiso calc PR .50 B 2 H
H7AF -.5974 -.0412 .2309 .155 Uiso calc PR .50 B 2 H
C1B -.0018(4) .1582(3) .8601(3) .0593(7) Uani d . 1 . . C
C2B .0111(6) .1954(4) .6712(3) .0790(10) Uani d . 1 . . C
H2BA -.0720 .2231 .6116 .095 Uiso calc R 1 . . H
H2BB -.0100 .1040 .6448 .095 Uiso calc R 1 . . H
C3B .1913(6) .2512(4) .6783(4) .0948(12) Uani d . 1 . . C
H3BA .2749 .2228 .7369 .114 Uiso calc R 1 . . H
H3BB .2133 .3427 .7050 .114 Uiso calc R 1 . . H
C4B .2125(8) .2119(5) .5566(5) .1206(18) Uani d . 1 . . C
H4BA .3276 .2483 .5632 .181 Uiso calc R 1 . . H
H4BB .1310 .2412 .4989 .181 Uiso calc R 1 . . H
H4BC .1925 .1215 .5308 .181 Uiso calc R 1 . . H
C5B -.0637(5) .3548(3) .8168(3) .0703(9) Uani d . 1 . . C
H5BA -.0030 .4149 .7876 .084 Uiso calc R 1 . . H
H5BB -.0278 .3867 .9036 .084 Uiso calc R 1 . . H
C6B -.2548(5) .3451(4) .7624(3) .0746(9) Uani d . 1 . . C
H6BA -.2928 .3070 .6764 .089 Uiso calc R 1 . . H
H6BB -.3154 .2906 .7967 .089 Uiso calc R 1 . . H
C7B -.2996(6) .4726(4) .7849(4) .0946(13) Uani d . 1 . . C
H7BA -.4221 .4631 .7492 .142 Uiso calc R 1 . . H
H7BB -.2414 .5262 .7498 .142 Uiso calc R 1 . . H
H7BC -.2640 .5098 .8700 .142 Uiso calc R 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 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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
S2A Ni1A S2A 2_566 . 180.0 yes
S2A Ni1A S1A 2_566 2_566 79.42(3) yes
S2A Ni1A S1A . 2_566 100.58(3) yes
S2A Ni1A S1A 2_566 . 100.58(3) yes
S2A Ni1A S1A . . 79.42(3) yes
S1A Ni1A S1A 2_566 . 180.0 yes
S2B Ni1B S2B . 2_557 180.0 yes
S2B Ni1B S1B . . 79.39(3) yes
S2B Ni1B S1B 2_557 . 100.61(3) yes
S2B Ni1B S1B . 2_557 100.61(3) yes
S2B Ni1B S1B 2_557 2_557 79.39(3) yes
S1B Ni1B S1B . 2_557 180.0 yes
C1A N1A C5A . . 121.0(3) ?
C1A N1A C2A . . 121.1(3) ?
C5A N1A C2A . . 117.9(3) ?
C1B N1B C5B . . 121.4(3) ?
C1B N1B C2B . . 121.8(3) ?
C5B N1B C2B . . 116.7(3) ?
C1A S1A Ni1A . . 85.33(10) ?
C1A S2A Ni1A . . 85.29(11) ?
C1B S2B Ni1B . . 85.35(11) ?
C1B S1B Ni1B . . 85.12(11) ?
N1A C1A S1A . . 125.6(2) ?
N1A C1A S2A . . 124.5(2) ?
S1A C1A S2A . . 109.91(16) ?
N1A C2A C3A . . 113.4(3) ?
C4A C3A C2A . . 114.1(4) ?
N1A C5A C6AA . . 114.4(5) ?
N1A C5A C6A . . 111.2(5) ?
C6AA C5A C6A . . 29.1(4) ?
C7A C6A C5A . . 114.4(8) ?
C5A C6AA C7AA . . 111.7(8) ?
N1B C1B S2B . . 124.9(3) ?
N1B C1B S1B . . 125.1(3) ?
S2B C1B S1B . . 109.94(17) ?
N1B C2B C3B . . 112.6(3) ?
C2B C3B C4B . . 110.9(4) ?
N1B C5B C6B . . 112.5(3) ?
C7B C6B C5B . . 111.6(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
Ni1A S2A 2_566 2.1972(9) ?
Ni1A S2A . 2.1972(9) yes
Ni1A S1A 2_566 2.2033(8) ?
Ni1A S1A . 2.2033(8) yes
Ni1B S2B . 2.2012(8) yes
Ni1B S2B 2_557 2.2012(8) ?
Ni1B S1B . 2.2070(9) yes
Ni1B S1B 2_557 2.2070(9) ?
N1A C1A . 1.320(4) yes
N1A C5A . 1.469(4) yes
N1A C2A . 1.475(4) yes
N1B C1B . 1.316(4) yes
N1B C5B . 1.472(4) yes
N1B C2B . 1.475(5) yes
S1A C1A . 1.712(3) yes
S2A C1A . 1.722(3) yes
S2B C1B . 1.718(3) yes
S1B C1B . 1.720(3) yes
C2A C3A . 1.513(5) ?
C3A C4A . 1.459(7) ?
C5A C6AA . 1.508(9) ?
C5A C6A . 1.553(10) ?
C6A C7A . 1.514(11) ?
C6AA C7AA . 1.510(10) ?
C2B C3B . 1.513(6) ?
C3B C4B . 1.519(6) ?
C5B C6B . 1.505(5) ?
C6B C7B . 1.504(5) ?
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
C2B H2BB S1B 1_555 0.97 2.62 3.087(4) 109 no
C2A H2AB S1A 1_555 0.97 2.56 3.082(4) 114 no
C5A H5AB S2A 1_555 0.97 2.52 3.058(4) 114 no
C5B H5BB S2B 1_555 0.97 2.62 3.071(4) 108 no
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
S2A Ni1A S1A C1A 2_566 178.63(10)
S2A Ni1A S1A C1A . -1.37(10)
S1A Ni1A S2A C1A 2_566 -178.64(10)
S1A Ni1A S2A C1A . 1.36(10)
S1B Ni1B S2B C1B . 2.90(11)
S1B Ni1B S2B C1B 2_557 -177.10(11)
S2B Ni1B S1B C1B . -2.90(11)
S2B Ni1B S1B C1B 2_557 177.10(11)
C5A N1A C1A S1A . 174.4(2)
C2A N1A C1A S1A . -3.7(4)
C5A N1A C1A S2A . -4.9(4)
C2A N1A C1A S2A . 177.0(2)
Ni1A S1A C1A N1A . -177.5(3)
Ni1A S1A C1A S2A . 1.82(13)
Ni1A S2A C1A N1A . 177.5(2)
Ni1A S2A C1A S1A . -1.83(13)
C1A N1A C2A C3A . -105.5(4)
C5A N1A C2A C3A . 76.4(4)
N1A C2A C3A C4A . 63.5(5)
C1A N1A C5A C6AA . -75.7(5)
C2A N1A C5A C6AA . 102.4(5)
C1A N1A C5A C6A . -107.1(5)
C2A N1A C5A C6A . 71.0(6)
N1A C5A C6A C7A . 51.9(13)
C6AA C5A C6A C7A . -50.6(12)
N1A C5A C6AA C7AA . -60.2(10)
C6A C5A C6AA C7AA . 29.7(10)
C5B N1B C1B S2B . -1.2(4)
C2B N1B C1B S2B . -179.0(3)
C5B N1B C1B S1B . 177.2(2)
C2B N1B C1B S1B . -0.5(5)
Ni1B S2B C1B N1B . 174.7(3)
Ni1B S2B C1B S1B . -3.89(15)
Ni1B S1B C1B N1B . -174.7(3)
Ni1B S1B C1B S2B . 3.88(14)
C1B N1B C2B C3B . -97.6(4)
C5B N1B C2B C3B . 84.5(4)
N1B C2B C3B C4B . -179.4(3)
C1B N1B C5B C6B . -93.6(4)
C2B N1B C5B C6B . 84.3(4)
N1B C5B C6B C7B . -175.4(3)
