#------------------------------------------------------------------------------
#$Date: 2018-10-05 14:19:55 +0200 (vie 05 de oct de 2018) $
#$Revision: 211332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203779.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_7203779
loop_
_publ_author_name
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Champness, Neil R.'
'De Pasquale, Monica'
'Devillanova, Francesco A.'
'Isaia, Francesco'
'Lippolis, Vito'
'Oxtoby, Neil S.'
'Wilson, Claire'
_publ_section_title
;
 Synthesis and structural characterisation of coordination polymers
 designed using discrete phosphonodithioato NiII complexes and
 dipyridyl donor ligands
;
_journal_issue                   60
_journal_name_full               CrystEngComm
_journal_page_first              363
_journal_paper_doi               10.1039/b503597j
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C34 H32 N2 Ni O4 P2 S4'
_chemical_formula_weight         781.51
_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
_cell_angle_alpha                112.076(2)
_cell_angle_beta                 94.424(2)
_cell_angle_gamma                108.021(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9890(12)
_cell_length_b                   9.8015(13)
_cell_length_c                   11.403(2)
_cell_measurement_reflns_used    2555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     863.8(2)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    ' ?'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.03'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+0.5314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3032
_reflns_number_total             3878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503597j.txt
_cod_data_source_block           nimppp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7203779
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.0000 0.0000 0.01565(12) Uani 1 2 d S . .
S1 S 0.07003(7) -0.23643(8) -0.05848(6) 0.01996(15) Uani 1 1 d . . .
S2 S -0.04851(8) -0.04982(8) 0.19503(6) 0.02168(15) Uani 1 1 d . . .
P1 P 0.01976(8) -0.23313(8) 0.10978(7) 0.01996(16) Uani 1 1 d . . .
O1 O -0.1122(2) -0.3947(2) 0.0942(2) 0.0277(4) Uani 1 1 d . . .
O2 O 0.5697(2) -0.2215(3) 0.4443(2) 0.0400(6) Uani 1 1 d . . .
C1 C 0.1858(3) -0.2312(3) 0.2103(3) 0.0220(6) Uani 1 1 d . . .
C2 C 0.1649(3) -0.3294(3) 0.2748(3) 0.0260(6) Uani 1 1 d . . .
H2A H 0.0609 -0.4009 0.2659 0.031 Uiso 1 1 calc R . .
C3 C 0.2963(3) -0.3222(4) 0.3517(3) 0.0299(6) Uani 1 1 d . . .
H3A H 0.2817 -0.3888 0.3959 0.036 Uiso 1 1 calc R . .
C4 C 0.4493(3) -0.2190(4) 0.3652(3) 0.0310(7) Uani 1 1 d . . .
C5 C 0.4716(4) -0.1212(4) 0.3012(3) 0.0357(7) Uani 1 1 d . . .
H5A H 0.5758 -0.0500 0.3101 0.043 Uiso 1 1 calc R . .
C6 C 0.3395(3) -0.1287(4) 0.2239(3) 0.0320(7) Uani 1 1 d . . .
H6A H 0.3545 -0.0624 0.1794 0.038 Uiso 1 1 calc R . .
C7 C 0.7290(4) -0.1078(5) 0.4684(3) 0.0503(10) Uani 1 1 d . . .
H7A H 0.8038 -0.1218 0.5261 0.075 Uiso 1 1 calc R . .
H7B H 0.7283 -0.0005 0.5094 0.075 Uiso 1 1 calc R . .
H7C H 0.7628 -0.1242 0.3861 0.075 Uiso 1 1 calc R . .
C8 C -0.2752(3) -0.4443(4) 0.0269(3) 0.0329(7) Uani 1 1 d . . .
H8A H -0.3393 -0.5455 0.0266 0.049 Uiso 1 1 calc R . .
H8B H -0.2771 -0.4567 -0.0626 0.049 Uiso 1 1 calc R . .
H8C H -0.3202 -0.3644 0.0709 0.049 Uiso 1 1 calc R . .
N1' N 0.2391(2) 0.1483(2) 0.0983(2) 0.0190(4) Uani 1 1 d . . .
C2' C 0.2705(3) 0.2517(3) 0.2227(3) 0.0244(6) Uani 1 1 d . . .
H2'A H 0.1833 0.2702 0.2592 0.029 Uiso 1 1 calc R . .
C3' C 0.4228(3) 0.3325(3) 0.3001(3) 0.0275(6) Uani 1 1 d . . .
H3'A H 0.4389 0.4041 0.3879 0.033 Uiso 1 1 calc R . .
C4' C 0.5533(3) 0.3085(3) 0.2485(3) 0.0230(6) Uani 1 1 d . A .
C5' C 0.5198(3) 0.2077(3) 0.1168(3) 0.0219(5) Uani 1 1 d . . .
H5'A H 0.6048 0.1919 0.0757 0.026 Uiso 1 1 calc R . .
C6' C 0.3662(3) 0.1325(3) 0.0479(3) 0.0206(5) Uani 1 1 d . . .
H6'A H 0.3472 0.0646 -0.0414 0.025 Uiso 1 1 calc R . .
C7' C 0.7143(3) 0.3796(3) 0.3325(3) 0.0265(6) Uani 1 1 d D . .
C8' C 0.7791(6) 0.5362(6) 0.4227(5) 0.0256(12) Uani 0.50 1 d PD A -1
H8'A H 0.7204 0.6025 0.4253 0.031 Uiso 0.50 1 calc PR A -1
C9' C 0.9251(6) 0.6007(6) 0.5092(5) 0.0269(12) Uani 0.50 1 d PD A -1
H9'A H 0.9687 0.7084 0.5704 0.032 Uiso 0.50 1 calc PR A -1
C10' C 1.0000 0.5000 0.5000 0.0319(10) Uani 1 2 d SD . .
C11' C 0.9495(6) 0.3421(6) 0.4207(5) 0.0258(12) Uani 0.50 1 d PD A -1
H11A H 1.0092 0.2784 0.4239 0.031 Uiso 0.50 1 calc PR A -1
C12' C 0.8023(6) 0.2830(6) 0.3346(5) 0.0228(11) Uani 0.50 1 d PD A -1
H12A H 0.7598 0.1744 0.2756 0.027 Uiso 0.50 1 calc PR A -1
C13' C 0.8364(6) 0.4353(7) 0.3999(5) 0.0295(13) Uani 0.50 1 d P A -2
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
N1' Ni1 N1' 180.00(16) 2 . ?
N1' Ni1 S1 88.81(6) 2 . ?
N1' Ni1 S1 91.19(6) . . ?
N1' Ni1 S1 91.19(6) 2 2 ?
N1' Ni1 S1 88.81(6) . 2 ?
S1 Ni1 S1 180.00(4) . 2 ?
N1' Ni1 S2 90.30(6) 2 . ?
N1' Ni1 S2 89.70(6) . . ?
S1 Ni1 S2 82.09(2) . . ?
S1 Ni1 S2 97.91(2) 2 . ?
N1' Ni1 S2 89.70(6) 2 2 ?
N1' Ni1 S2 90.30(6) . 2 ?
S1 Ni1 S2 97.91(2) . 2 ?
S1 Ni1 S2 82.09(2) 2 2 ?
S2 Ni1 S2 180.00(3) . 2 ?
P1 S1 Ni1 85.24(3) . . ?
P1 S2 Ni1 84.06(3) . . ?
O1 P1 C1 99.17(11) . . ?
O1 P1 S1 113.09(8) . . ?
C1 P1 S1 111.29(9) . . ?
O1 P1 S2 111.16(8) . . ?
C1 P1 S2 113.39(9) . . ?
S1 P1 S2 108.61(4) . . ?
C8 O1 P1 120.60(17) . . ?
C4 O2 C7 117.4(2) . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 P1 119.0(2) . . ?
C2 C1 P1 122.0(2) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 C4 120.9(3) . . ?
O2 C4 C5 124.3(3) . . ?
O2 C4 C3 115.7(3) . . ?
C5 C4 C3 119.9(3) . . ?
C4 C5 C6 119.1(3) . . ?
C5 C6 C1 121.4(3) . . ?
C2' N1' C6' 116.6(2) . . ?
C2' N1' Ni1 119.78(17) . . ?
C6' N1' Ni1 123.13(17) . . ?
N1' C2' C3' 123.3(2) . . ?
C2' C3' C4' 119.5(3) . . ?
C3' C4' C5' 116.5(2) . . ?
C3' C4' C7' 120.5(2) . . ?
C5' C4' C7' 122.9(2) . . ?
C6' C5' C4' 120.0(2) . . ?
N1' C6' C5' 123.8(2) . . ?
C13' C7' C8' 56.1(4) . . ?
C13' C7' C12' 60.9(4) . . ?
C8' C7' C12' 116.8(4) . . ?
C13' C7' C4' 178.2(4) . . ?
C8' C7' C4' 122.9(3) . . ?
C12' C7' C4' 119.9(3) . . ?
C9' C8' C7' 123.2(4) . . ?
C10' C9' C8' 114.8(4) . . ?
C9' C10' C9' 180.000(3) 2_766 . ?
C9' C10' C11' 51.1(3) 2_766 . ?
C9' C10' C11' 128.9(3) . . ?
C9' C10' C11' 128.9(3) 2_766 2_766 ?
C9' C10' C11' 51.1(3) . 2_766 ?
C11' C10' C11' 180.0(3) . 2_766 ?
C9' C10' C13' 62.8(3) 2_766 2_766 ?
C9' C10' C13' 117.2(3) . 2_766 ?
C11' C10' C13' 113.7(3) . 2_766 ?
C11' C10' C13' 66.3(3) 2_766 2_766 ?
C9' C10' C13' 117.2(3) 2_766 . ?
C9' C10' C13' 62.8(3) . . ?
C11' C10' C13' 66.3(3) . . ?
C11' C10' C13' 113.7(3) 2_766 . ?
C13' C10' C13' 180.000(1) 2_766 . ?
C10' C11' C12' 114.0(4) . . ?
C11' C12' C7' 122.1(4) . . ?
C7' C13' C10' 174.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1' 2.112(2) 2 ?
Ni1 N1' 2.112(2) . ?
Ni1 S1 2.4530(7) . ?
Ni1 S1 2.4530(7) 2 ?
Ni1 S2 2.4917(8) . ?
Ni1 S2 2.4917(8) 2 ?
S1 P1 1.9956(10) . ?
S2 P1 2.0027(9) . ?
P1 O1 1.5934(19) . ?
P1 C1 1.801(3) . ?
O1 C8 1.442(3) . ?
O2 C4 1.367(3) . ?
O2 C7 1.445(4) . ?
C1 C6 1.391(4) . ?
C1 C2 1.394(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.389(4) . ?
N1' C2' 1.341(3) . ?
N1' C6' 1.343(3) . ?
C2' C3' 1.378(4) . ?
C3' C4' 1.396(4) . ?
C4' C5' 1.397(4) . ?
C4' C7' 1.469(4) . ?
C5' C6' 1.355(4) . ?
C7' C13' 1.130(6) . ?
C7' C8' 1.386(5) . ?
C7' C12' 1.414(5) . ?
C8' C9' 1.383(5) . ?
C9' C10' 1.335(5) . ?
C10' C9' 1.335(5) 2_766 ?
C10' C11' 1.367(5) . ?
C10' C11' 1.367(5) 2_766 ?
C10' C13' 1.577(5) 2_766 ?
C10' C13' 1.577(5) . ?
C11' C12' 1.396(5) . ?
