#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012117.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_2012117
loop_
_publ_author_name
'Freire, Eleonora'
'Baggio, Sergio'
'Suescun, Leopoldo'
'Baggio, Ricardo'
_publ_section_title
;
 Comparative X-ray study of three nickel(II)--thiocyanate compounds
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              905
_journal_page_last               908
_journal_paper_doi               10.1107/S0108270101008460
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni(CNS)2 (C14 H12 N2 )2 ] , H2 O'
_chemical_formula_moiety         'C30 H24 N6 Ni  S2 , H2 O'
_chemical_formula_sum            'C30 H26 N6 Ni O S2'
_chemical_formula_weight         609.40
_chemical_name_systematic
;
 bis(Isothiocyanato-(2,9-dimethyl-1,10-phenanthroline))-nickel(ii) hydrate
;
_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-97
_cell_angle_alpha                77.710(10)
_cell_angle_beta                 79.000(10)
_cell_angle_gamma                70.070(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6890(10)
_cell_length_b                   10.7570(10)
_cell_length_c                   14.7540(10)
_cell_measurement_reflns_used    10054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.52
_cell_volume                     1400.8(2)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, '
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
;
PARST (Nardelli, 1983) and CSD (Allen & Kennard, 1993)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4.923
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_diffrn_measurement_device       'Bruker SMART 6000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0308
_diffrn_reflns_av_sigmaI/netI    .0873
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10079
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    .877
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             6132
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         .40
_refine_diff_density_min         -.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .972
_refine_ls_R_factor_all          .071
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          <0.01
_refine_ls_shift/su_mean         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w = 1/[σ²(Fo²)+(0.040P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .081
_reflns_number_gt                3612
_reflns_number_total             6316
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bk1604.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (62
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               2012117
_cod_database_fobs_code          2012117
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
Ni .82294(4) .27321(3) .25293(2) .04137(11) Uani d . 1 . . Ni
S1C .70021(9) -.11960(7) .25321(6) .0675(2) Uani d . 1 . . S
C1C .7278(3) .0229(3) .24860(17) .0457(6) Uani d . 1 . . C
N1C .7458(2) .1251(2) .24459(15) .0567(6) Uani d . 1 . . N
S1D .45217(8) .68917(7) .18791(5) .0607(2) Uani d . 1 . . S
C1D .5617(3) .5375(3) .21096(16) .0403(6) Uani d . 1 . . C
N1D .6381(2) .4286(2) .22766(15) .0554(6) Uani d . 1 . . N
N1A .9236(2) .31038(19) .11203(13) .0446(5) Uani d . 1 . . N
N2A .9381(2) .41592(17) .25843(13) .0365(5) Uani d . 1 . . N
C1A .9023(3) .2813(3) .0338(2) .0571(8) Uani d . 1 . . C
C2A 1.0101(4) .2774(3) -.0468(2) .0686(9) Uani d . 1 . . C
H2AA .9933 .2572 -.1011 .082 Uiso calc R 1 . . H
C3A 1.1365(4) .3027(3) -.0450(2) .0714(9) Uani d . 1 . . C
H3AA 1.2083 .2963 -.0971 .086 Uiso calc R 1 . . H
C4A 1.1594(3) .3386(3) .03490(18) .0539(7) Uani d . 1 . . C
C5A 1.0468(3) .3456(2) .11103(17) .0434(6) Uani d . 1 . . C
C6A 1.0578(3) .3959(2) .19040(16) .0394(6) Uani d . 1 . . C
C7A 1.1839(3) .4314(3) .19346(19) .0487(7) Uani d . 1 . . C
C8A 1.1833(3) .4878(3) .2698(2) .0592(8) Uani d . 1 . . C
H8AA 1.2674 .5055 .2778 .071 Uiso calc R 1 . . H
C9A 1.0596(3) .5171(3) .33280(19) .0579(8) Uani d . 1 . . C
H9AA 1.0570 .5602 .3818 .069 Uiso calc R 1 . . H
C10A .9363(3) .4832(2) .32459(17) .0425(6) Uani d . 1 . . C
C11A 1.2891(3) .3689(3) .0425(2) .0690(9) Uani d . 1 . . C
H11A 1.3659 .3600 -.0068 .083 Uiso calc R 1 . . H
C12A 1.3019(3) .4101(3) .1193(2) .0659(8) Uani d . 1 . . C
H12A 1.3893 .4249 .1239 .079 Uiso calc R 1 . . H
C13A .7642(4) .2495(3) .0321(2) .0785(10) Uani d . 1 . . C
H13D .6877 .2916 .0779 .118 Uiso calc R 1 . . H
H13E .7834 .1543 .0461 .118 Uiso calc R 1 . . H
H13F .7328 .2823 -.0289 .118 Uiso calc R 1 . . H
C14A .7957(3) .5283(2) .38971(17) .0536(7) Uani d . 1 . . C
H14A .7180 .5079 .3701 .080 Uiso calc R 1 . . H
H14B .7686 .6232 .3884 .080 Uiso calc R 1 . . H
H14C .8109 .4826 .4522 .080 Uiso calc R 1 . . H
N1B .7828(2) .23593(18) .40256(13) .0410(5) Uani d . 1 . . N
N2B 1.0319(2) .12763(18) .29239(13) .0398(5) Uani d . 1 . . N
C1B .6569(3) .2669(2) .46061(19) .0511(7) Uani d . 1 . . C
C2B .6573(3) .2699(3) .55492(19) .0611(8) Uani d . 1 . . C
H2BA .5681 .2927 .5940 .073 Uiso calc R 1 . . H
C3B .7867(4) .2399(3) .58968(19) .0583(8) Uani d . 1 . . C
H3BA .7858 .2457 .6518 .070 Uiso calc R 1 . . H
C4B .9219(3) .2002(2) .53210(17) .0484(7) Uani d . 1 . . C
C5B .9136(3) .1962(2) .43871(16) .0392(6) Uani d . 1 . . C
C6B 1.0467(3) .1447(2) .37892(16) .0397(6) Uani d . 1 . . C
C7B 1.1835(3) .1071(2) .41210(18) .0462(7) Uani d . 1 . . C
C8B 1.3095(3) .0537(3) .3503(2) .0571(8) Uani d . 1 . . C
H8BA 1.4035 .0359 .3661 .069 Uiso calc R 1 . . H
C9B 1.2935(3) .0281(3) .2673(2) .0569(8) Uani d . 1 . . C
H9BA 1.3767 -.0117 .2277 .068 Uiso calc R 1 . . H
C10B 1.1522(3) .0612(2) .24103(18) .0458(6) Uani d . 1 . . C
C11B 1.0621(4) .1616(3) .56350(19) .0583(8) Uani d . 1 . . C
H11B 1.0675 .1654 .6251 .070 Uiso calc R 1 . . H
C12B 1.1872(3) .1195(3) .5056(2) .0573(8) Uani d . 1 . . C
H12B 1.2781 .0980 .5271 .069 Uiso calc R 1 . . H
C13B .5130(3) .2994(3) .4232(2) .0746(9) Uani d . 1 . . C
H13A .5308 .2642 .3660 .112 Uiso calc R 1 . . H
H13B .4680 .3948 .4115 .112 Uiso calc R 1 . . H
H13C .4479 .2600 .4683 .112 Uiso calc R 1 . . H
C14B 1.1335(3) .0152(3) .15603(18) .0619(8) Uani d . 1 . . C
H14F 1.0305 .0457 .1480 .093 Uiso calc R 1 . . H
H14G 1.1695 -.0809 .1640 .093 Uiso calc R 1 . . H
H14D 1.1884 .0514 .1018 .093 Uiso calc R 1 . . H
O1WA .506(3) .0266(19) .0222(11) .170(7) Uiso d P .264(9) . . O
O1WB .379(3) .022(3) -.0311(15) .134(8) Uiso d P .140(9) . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni .3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 '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'
C C .0033 .0016 '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'
H H .0000 .0000 '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
N1C Ni N1D 97.81(9) y
N1C Ni N1A 100.37(9) y
N1D Ni N1A 91.63(8) y
N1C Ni N1B 90.97(8) y
N1D Ni N1B 99.07(8) y
N1A Ni N1B 163.24(8) y
N1C Ni N2B 91.01(8) y
N1D Ni N2B 170.31(8) y
N1A Ni N2B 90.71(7) y
N1B Ni N2B 76.67(7) y
N1C Ni N2A 172.14(8) y
N1D Ni N2A 89.55(8) y
N1A Ni N2A 76.56(8) y
N1B Ni N2A 90.58(7) y
N2B Ni N2A 81.85(7) y
N1C C1C S1C 179.0(2) y
C1C N1C Ni 165.4(2) n
N1D C1D S1D 178.9(2) y
C1D N1D Ni 159.8(2) n
C1A N1A C5A 118.2(2) n
C1A N1A Ni 130.6(2) n
C5A N1A Ni 109.80(16) n
C10A N2A C6A 117.8(2) n
C10A N2A Ni 132.44(16) n
C6A N2A Ni 106.91(15) n
N1A C1A C2A 120.8(3) n
N1A C1A C13A 119.0(3) n
C2A C1A C13A 120.3(3) n
C3A C2A C1A 120.6(3) n
C2A C3A C4A 119.9(3) n
C3A C4A C5A 117.0(3) n
C3A C4A C11A 123.7(3) n
C5A C4A C11A 119.4(3) n
N1A C5A C4A 123.2(3) n
N1A C5A C6A 117.8(2) n
C4A C5A C6A 118.9(3) n
N2A C6A C7A 122.7(2) n
N2A C6A C5A 117.2(2) n
C7A C6A C5A 120.0(2) n
C8A C7A C6A 117.0(3) n
C8A C7A C12A 123.7(3) n
C6A C7A C12A 119.3(3) n
C9A C8A C7A 119.7(3) n
C8A C9A C10A 120.5(3) n
N2A C10A C9A 121.6(2) n
N2A C10A C14A 118.9(2) n
C9A C10A C14A 119.4(2) n
C12A C11A C4A 121.2(3) n
C11A C12A C7A 120.8(3) n
C1B N1B C5B 118.4(2) n
C1B N1B Ni 130.65(17) n
C5B N1B Ni 109.74(15) n
C10B N2B C6B 118.0(2) n
C10B N2B Ni 131.34(16) n
C6B N2B Ni 107.53(15) n
N1B C1B C2B 121.2(3) n
N1B C1B C13B 118.9(2) n
C2B C1B C13B 119.9(3) n
C3B C2B C1B 120.5(3) n
C2B C3B C4B 120.1(3) n
C3B C4B C5B 116.4(3) n
C3B C4B C11B 123.9(3) n
C5B C4B C11B 119.6(3) n
N1B C5B C4B 123.0(2) n
N1B C5B C6B 117.8(2) n
C4B C5B C6B 119.2(2) n
N2B C6B C7B 123.2(2) n
N2B C6B C5B 117.0(2) n
C7B C6B C5B 119.7(2) n
C6B C7B C8B 116.5(2) n
C6B C7B C12B 119.2(3) n
C8B C7B C12B 124.1(3) n
C9B C8B C7B 119.7(3) n
C8B C9B C10B 120.3(3) n
N2B C10B C9B 121.3(2) n
N2B C10B C14B 118.6(2) n
C9B C10B C14B 120.0(3) n
C12B C11B C4B 120.9(3) n
C11B C12B C7B 121.2(3) n
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 N1C . 2.011(2) y
Ni N1D . 2.022(2) y
Ni N1A . 2.138(2) y
Ni N1B . 2.1419(19) y
Ni N2B . 2.1886(19) y
Ni N2A . 2.2054(19) y
S1C C1C . 1.629(3) y
C1C N1C . 1.158(3) y
S1D C1D . 1.620(3) y
C1D N1D . 1.157(3) y
N1A C1A . 1.328(3) n
N1A C5A . 1.366(3) n
N2A C10A . 1.328(3) n
N2A C6A . 1.370(3) n
C1A C2A . 1.423(4) n
C1A C13A . 1.495(4) n
C2A C3A . 1.348(4) n
C3A C4A . 1.393(4) n
C4A C5A . 1.404(3) n
C4A C11A . 1.431(4) n
C5A C6A . 1.425(3) n
C6A C7A . 1.409(3) n
C7A C8A . 1.387(4) n
C7A C12A . 1.417(4) n
C8A C9A . 1.357(4) n
C9A C10A . 1.396(3) n
C10A C14A . 1.504(3) n
C11A C12A . 1.343(4) n
N1B C1B . 1.333(3) n
N1B C5B . 1.365(3) n
N2B C10B . 1.330(3) n
N2B C6B . 1.368(3) n
C1B C2B . 1.399(4) n
C1B C13B . 1.500(4) n
C2B C3B . 1.356(4) n
C3B C4B . 1.403(4) n
C4B C5B . 1.406(3) n
C4B C11B . 1.417(4) n
C5B C6B . 1.426(3) n
C6B C7B . 1.399(3) n
C7B C8B . 1.405(4) n
C7B C12B . 1.423(4) n
C8B C9B . 1.359(4) n
C9B C10B . 1.401(4) n
C10B C14B . 1.504(3) n
C11B C12B . 1.341(4) n
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
N1A C5A C6A N2A -5.6(3) y
N1B C5B C6B N2B -5.6(3) y
