#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:10:51 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7225445
loop_
_publ_author_name
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Coles, Simon J.'
'Crespo Alonso, Miriam'
'Coles (née Huth), Susanne L.'
'Davies, Robert P.'
'Hursthouse, Michael B.'
'Isaia, Francesco'
'Lai, Romina'
'Lippolis, Vito'
_publ_section_title
;
 Coordination polymers and polygons using di-pyridyl-thiadiazole spacers
 and substituted phosphorodithioato NiIIcomplexes: potential and
 limitations for inorganic crystal engineering
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5620
_journal_paper_doi               10.1039/C6CE00991C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C36 H28 N4 Ni P2 S5'
_chemical_formula_sum            'C36 H28 N4 Ni P2 S5'
_chemical_formula_weight         797.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.922(2)
_cell_angle_beta                 97.350(2)
_cell_angle_gamma                93.086(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8385(2)
_cell_length_b                   12.0415(3)
_cell_length_c                   22.6405(4)
_cell_measurement_reflns_used    12883
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3861
_cell_measurement_theta_min      3.6594
_cell_volume                     1802.95(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30395
_diffrn_reflns_theta_full        32.41
_diffrn_reflns_theta_max         32.41
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablets
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         11661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                7622
_reflns_number_total             11661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00991c2.cif
_cod_data_source_block           RD0728
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225443--7225450.cif.
;
_cod_original_cell_volume        1802.94(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.0000 1.0000 0.5000 0.01919(8) Uani 1 2 d S
Ni2 Ni 0.5000 0.5000 1.0000 0.01990(8) Uani 1 2 d S
P1 P -0.05602(8) 0.77328(5) 0.41210(2) 0.02419(12) Uani 1 1 d .
P2 P 0.28260(8) 0.27351(5) 0.94590(2) 0.02214(11) Uani 1 1 d .
S1 S 0.15509(8) 0.89579(5) 0.41352(2) 0.02570(11) Uani 1 1 d .
S2 S -0.22510(8) 0.82348(5) 0.47711(2) 0.02546(11) Uani 1 1 d .
S3 S 0.15367(7) 0.42016(4) 0.95689(2) 0.02404(11) Uani 1 1 d .
S4 S 0.57586(7) 0.30334(5) 0.95116(2) 0.02505(11) Uani 1 1 d .
N1 N 0.1850(2) 0.92861(15) 0.56351(7) 0.0225(3) Uani 1 1 d .
C2 C 0.1097(3) 0.88200(19) 0.60544(9) 0.0254(4) Uani 1 1 d .
H2A H -0.0286 0.8821 0.6067 0.031 Uiso 1 1 calc R
C3 C 0.2231(3) 0.83383(19) 0.64696(9) 0.0261(4) Uani 1 1 d .
H3A H 0.1628 0.8017 0.6758 0.031 Uiso 1 1 calc R
C4 C 0.4239(3) 0.83277(18) 0.64628(8) 0.0221(4) Uani 1 1 d .
C5 C 0.5029(3) 0.8808(2) 0.60306(10) 0.0361(6) Uani 1 1 d .
H5A H 0.6407 0.8816 0.6008 0.043 Uiso 1 1 calc R
C6 C 0.3793(3) 0.9274(2) 0.56342(10) 0.0338(5) Uani 1 1 d .
H6A H 0.4362 0.9606 0.5343 0.041 Uiso 1 1 calc R
C7 C 0.5502(3) 0.78011(19) 0.68940(9) 0.0258(4) Uani 1 1 d .
N8 N 0.7480(3) 0.7671(2) 0.68585(8) 0.0374(5) Uani 1 1 d .
S9 S 0.83296(10) 0.70943(8) 0.73938(3) 0.0562(2) Uani 1 1 d .
C10 C 0.6115(3) 0.69559(19) 0.76494(9) 0.0264(4) Uani 1 1 d .
N11 N 0.4712(2) 0.73891(15) 0.73353(7) 0.0248(4) Uani 1 1 d .
C12 C 0.5812(3) 0.64396(19) 0.81700(9) 0.0250(4) Uani 1 1 d .
C13 C 0.7257(3) 0.58423(19) 0.84272(9) 0.0277(4) Uani 1 1 d .
H13A H 0.8452 0.5730 0.8259 0.033 Uiso 1 1 calc R
C14 C 0.6932(3) 0.54155(19) 0.89305(9) 0.0256(4) Uani 1 1 d .
H14A H 0.7928 0.5008 0.9102 0.031 Uiso 1 1 calc R
N15 N 0.5277(2) 0.55499(15) 0.91881(7) 0.0231(3) Uani 1 1 d .
C16 C 0.3864(3) 0.61086(19) 0.89284(9) 0.0256(4) Uani 1 1 d .
H16A H 0.2672 0.6198 0.9101 0.031 Uiso 1 1 calc R
C17 C 0.4071(3) 0.65553(19) 0.84248(9) 0.0275(4) Uani 1 1 d .
H17A H 0.3035 0.6938 0.8254 0.033 Uiso 1 1 calc R
C18 C -0.2085(4) 0.7332(2) 0.33800(10) 0.0375(6) Uani 1 1 d .
C19 C -0.4049(4) 0.7577(3) 0.33110(12) 0.0509(8) Uani 1 1 d .
H19A H -0.4619 0.7944 0.3653 0.061 Uiso 1 1 calc R
C20 C -0.5183(6) 0.7281(4) 0.27359(16) 0.0839(14) Uani 1 1 d .
H20A H -0.6537 0.7431 0.2687 0.101 Uiso 1 1 calc R
C21 C -0.4335(7) 0.6770(4) 0.22393(15) 0.0948(17) Uani 1 1 d .
H21A H -0.5105 0.6582 0.1847 0.114 Uiso 1 1 calc R
C22 C -0.2409(8) 0.6531(3) 0.23046(13) 0.0798(14) Uani 1 1 d .
H22A H -0.1846 0.6176 0.1958 0.096 Uiso 1 1 calc R
C23 C -0.1253(5) 0.6804(3) 0.28776(11) 0.0516(7) Uani 1 1 d .
H23A H 0.0090 0.6630 0.2923 0.062 Uiso 1 1 calc R
C24 C 0.0536(4) 0.6426(2) 0.42081(11) 0.0349(5) Uani 1 1 d .
C25 C -0.0699(5) 0.5447(2) 0.41569(15) 0.0591(8) Uani 1 1 d .
H25A H -0.2090 0.5462 0.4064 0.071 Uiso 1 1 calc R
C26 C 0.0100(7) 0.4453(3) 0.42416(18) 0.0774(12) Uani 1 1 d .
H26A H -0.0749 0.3788 0.4216 0.093 Uiso 1 1 calc R
C27 C 0.2088(8) 0.4419(3) 0.43612(19) 0.0853(14) Uani 1 1 d .
H27A H 0.2628 0.3724 0.4403 0.102 Uiso 1 1 calc R
C28 C 0.3318(6) 0.5383(4) 0.4422(2) 0.0871(14) Uani 1 1 d .
H28A H 0.4707 0.5357 0.4517 0.104 Uiso 1 1 calc R
C29 C 0.2555(5) 0.6408(3) 0.43456(16) 0.0600(9) Uani 1 1 d .
H29A H 0.3411 0.7076 0.4388 0.072 Uiso 1 1 calc R
C30 C 0.1775(3) 0.17906(18) 0.87416(9) 0.0266(4) Uani 1 1 d .
C31 C -0.0214(3) 0.1789(2) 0.85168(10) 0.0324(5) Uani 1 1 d .
H31A H -0.1029 0.2281 0.8741 0.039 Uiso 1 1 calc R
C32 C -0.1013(4) 0.1076(2) 0.79692(11) 0.0422(6) Uani 1 1 d .
H32A H -0.2375 0.1075 0.7818 0.051 Uiso 1 1 calc R
C33 C 0.0176(5) 0.0361(3) 0.76397(12) 0.0516(7) Uani 1 1 d .
H33A H -0.0363 -0.0124 0.7260 0.062 Uiso 1 1 calc R
C34 C 0.2134(5) 0.0359(3) 0.78656(13) 0.0590(8) Uani 1 1 d .
H34A H 0.2945 -0.0136 0.7642 0.071 Uiso 1 1 calc R
C35 C 0.2949(4) 0.1065(2) 0.84129(12) 0.0438(6) Uani 1 1 d .
H35A H 0.4307 0.1054 0.8564 0.053 Uiso 1 1 calc R
C36 C 0.2214(3) 0.19631(18) 1.00326(9) 0.0254(4) Uani 1 1 d .
C37 C 0.0370(4) 0.2018(2) 1.02216(11) 0.0398(6) Uani 1 1 d .
H37A H -0.0559 0.2472 1.0057 0.048 Uiso 1 1 calc R
C38 C -0.0138(4) 0.1421(3) 1.06459(12) 0.0479(7) Uani 1 1 d .
H38A H -0.1411 0.1467 1.0771 0.057 Uiso 1 1 calc R
C39 C 0.1178(5) 0.0766(2) 1.08865(13) 0.0517(7) Uani 1 1 d .
H39A H 0.0832 0.0362 1.1182 0.062 Uiso 1 1 calc R
C40 C 0.3013(5) 0.0694(3) 1.06990(15) 0.0591(8) Uani 1 1 d .
H40A H 0.3926 0.0229 1.0861 0.071 Uiso 1 1 calc R
C41 C 0.3537(4) 0.1296(2) 1.02754(12) 0.0432(6) Uani 1 1 d .
H41A H 0.4812 0.1249 1.0152 0.052 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ni1 N1 180.00(6) 2_576 .
N1 Ni1 S2 88.77(5) 2_576 2_576
N1 Ni1 S2 91.23(5) . 2_576
N1 Ni1 S2 91.23(5) 2_576 .
N1 Ni1 S2 88.77(5) . .
S2 Ni1 S2 180.0 2_576 .
N1 Ni1 S1 88.78(5) 2_576 .
N1 Ni1 S1 91.22(5) . .
S2 Ni1 S1 97.054(17) 2_576 .
S2 Ni1 S1 82.946(17) . .
N1 Ni1 S1 91.22(5) 2_576 2_576
N1 Ni1 S1 88.78(5) . 2_576
S2 Ni1 S1 82.946(17) 2_576 2_576
S2 Ni1 S1 97.054(17) . 2_576
S1 Ni1 S1 180.000(1) . 2_576
N15 Ni2 N15 180.000(1) . 2_667
N15 Ni2 S3 90.41(5) . 2_667
N15 Ni2 S3 89.59(5) 2_667 2_667
N15 Ni2 S3 89.59(5) . .
N15 Ni2 S3 90.41(5) 2_667 .
S3 Ni2 S3 180.0 2_667 .
N15 Ni2 S4 89.67(5) . 2_667
N15 Ni2 S4 90.33(5) 2_667 2_667
S3 Ni2 S4 81.900(17) 2_667 2_667
S3 Ni2 S4 98.100(17) . 2_667
N15 Ni2 S4 90.33(5) . .
N15 Ni2 S4 89.67(5) 2_667 .
S3 Ni2 S4 98.100(17) 2_667 .
S3 Ni2 S4 81.900(17) . .
S4 Ni2 S4 180.0 2_667 .
C24 P1 C18 103.35(12) . .
C24 P1 S1 110.29(9) . .
C18 P1 S1 111.35(8) . .
C24 P1 S2 111.09(8) . .
C18 P1 S2 110.04(9) . .
S1 P1 S2 110.53(3) . .
C30 P2 C36 103.76(10) . .
C30 P2 S3 110.53(7) . .
C36 P2 S3 109.54(7) . .
C30 P2 S4 111.46(7) . .
C36 P2 S4 111.05(7) . .
S3 P2 S4 110.32(3) . .
P1 S1 Ni1 83.17(2) . .
P1 S2 Ni1 83.36(2) . .
P2 S3 Ni2 81.98(2) . .
P2 S4 Ni2 81.76(2) . .
C6 N1 C2 116.58(16) . .
C6 N1 Ni1 122.15(12) . .
C2 N1 Ni1 121.26(13) . .
N1 C2 C3 123.32(18) . .
C4 C3 C2 119.56(17) . .
C3 C4 C5 117.45(17) . .
C3 C4 C7 121.20(17) . .
C5 C4 C7 121.34(18) . .
C6 C5 C4 119.26(19) . .
N1 C6 C5 123.82(18) . .
N11 C7 N8 117.10(17) . .
N11 C7 C4 120.25(18) . .
N8 C7 C4 122.61(16) . .
C7 N8 S9 108.08(12) . .
N8 S9 C10 94.30(9) . .
N11 C10 C12 123.95(18) . .
N11 C10 S9 111.90(14) . .
C12 C10 S9 124.13(15) . .
C10 N11 C7 108.54(17) . .
C17 C12 C13 118.07(17) . .
C17 C12 C10 120.45(17) . .
C13 C12 C10 121.47(18) . .
C14 C13 C12 119.18(19) . .
N15 C14 C13 123.01(18) . .
C14 N15 C16 117.48(16) . .
C14 N15 Ni2 120.67(12) . .
C16 N15 Ni2 121.73(13) . .
N15 C16 C17 123.02(19) . .
C16 C17 C12 119.19(18) . .
C19 C18 C23 120.1(2) . .
C19 C18 P1 120.5(2) . .
C23 C18 P1 119.4(2) . .
C18 C19 C20 119.6(3) . .
C21 C20 C19 119.9(4) . .
C22 C21 C20 120.7(3) . .
C21 C22 C23 120.4(3) . .
C18 C23 C22 119.3(3) . .
C29 C24 C25 120.1(3) . .
C29 C24 P1 120.9(2) . .
C25 C24 P1 118.9(2) . .
C26 C25 C24 119.9(4) . .
C27 C26 C25 120.4(4) . .
C26 C27 C28 120.2(3) . .
C27 C28 C29 120.8(4) . .
C24 C29 C28 118.6(3) . .
C35 C30 C31 119.4(2) . .
C35 C30 P2 120.34(18) . .
C31 C30 P2 120.30(17) . .
C32 C31 C30 120.4(2) . .
C31 C32 C33 119.9(2) . .
C34 C33 C32 119.5(2) . .
C33 C34 C35 121.1(3) . .
C34 C35 C30 119.7(3) . .
C41 C36 C37 118.7(2) . .
C41 C36 P2 121.40(18) . .
C37 C36 P2 119.92(16) . .
C38 C37 C36 120.8(2) . .
C39 C38 C37 120.3(3) . .
C38 C39 C40 119.6(2) . .
C39 C40 C41 120.4(3) . .
C36 C41 C40 120.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.1377(15) 2_576
Ni1 N1 2.1377(15) .
Ni1 S2 2.4788(5) 2_576
Ni1 S2 2.4788(5) .
Ni1 S1 2.4884(5) .
Ni1 S1 2.4884(5) 2_576
Ni2 N15 2.1053(15) .
Ni2 N15 2.1052(15) 2_667
Ni2 S3 2.5023(5) 2_667
Ni2 S3 2.5023(5) .
Ni2 S4 2.5094(5) 2_667
Ni2 S4 2.5094(5) .
P1 C24 1.815(2) .
P1 C18 1.816(2) .
P1 S1 2.0001(7) .
P1 S2 2.0030(7) .
P2 C30 1.816(2) .
P2 C36 1.823(2) .
P2 S3 2.0000(7) .
P2 S4 2.0022(7) .
N1 C6 1.329(3) .
N1 C2 1.340(2) .
C2 C3 1.381(3) .
C3 C4 1.376(3) .
C4 C5 1.386(3) .
C4 C7 1.483(3) .
C5 C6 1.378(3) .
C7 N11 1.360(2) .
C7 N8 1.381(3) .
N8 S9 1.5808(18) .
S9 C10 1.701(2) .
C10 N11 1.315(2) .
C10 C12 1.473(3) .
C12 C17 1.389(3) .
C12 C13 1.391(3) .
C13 C14 1.380(3) .
C14 N15 1.341(3) .
N15 C16 1.349(2) .
C16 C17 1.377(3) .
C18 C19 1.387(4) .
C18 C23 1.389(4) .
C19 C20 1.394(4) .
C20 C21 1.378(6) .
C21 C22 1.359(6) .
C22 C23 1.396(4) .
C24 C29 1.379(4) .
C24 C25 1.388(4) .
C25 C26 1.382(5) .
C26 C27 1.356(6) .
C27 C28 1.369(6) .
C28 C29 1.399(4) .
C30 C35 1.386(3) .
C30 C31 1.390(3) .
C31 C32 1.382(3) .
C32 C33 1.387(4) .
C33 C34 1.372(4) .
C34 C35 1.380(4) .
C36 C41 1.378(3) .
C36 C37 1.383(3) .
C37 C38 1.380(3) .
C38 C39 1.363(4) .
C39 C40 1.376(4) .
C40 C41 1.386(4) .
