#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005371.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_7005371
loop_
_publ_author_name
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Devillanova, Francesco A.'
'Hursthouse, Michael B.'
'Huth, Susanne L.'
'Isaia, Francesco'
'Lippolis, Vito'
'Mancini, Annalisa'
'Soddu, Serena'
'Verani, Gaetano'
_publ_section_title
;
 Investigation into the reactivity of the coordinatively unsaturated
 phosphonodithioato [Ni(MeOpdt)2] towards
 2,4,6-tris(2-pyridyl)-1,3,5-triazine: goals and achievements.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2127
_journal_page_last               2134
_journal_paper_doi               10.1039/b701458a
_journal_year                    2007
_chemical_formula_sum            'C36 H24 Br4 N12 Ni2'
_chemical_formula_weight         1061.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.215(5)
_cell_length_b                   8.5211(17)
_cell_length_c                   17.543(4)
_cell_measurement_reflns_used    26537
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4062.8(14)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ- goniostat'
_diffrn_measurement_method       'Φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17625
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_T_max  0.7574
_exptl_absorpt_correction_T_min  0.4405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0370
_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)+(0.0409P)²+17.1620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                3902
_reflns_number_total             4647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701458a.txt
_cod_data_source_block           04slh012
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        4062.9(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7005371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.39597(13) 0.6253(4) -0.0085(2) 0.0205(7) Uani 1 1 d . . .
C2 C 0.46474(14) 0.7574(4) 0.0274(2) 0.0226(7) Uani 1 1 d . . .
C3 C 0.39657(13) 0.7962(4) 0.0916(2) 0.0200(7) Uani 1 1 d . . .
C4 C 0.36539(14) 0.8746(4) 0.1462(2) 0.0206(7) Uani 1 1 d . . .
C5 C 0.38314(14) 0.9870(4) 0.1975(2) 0.0240(8) Uani 1 1 d . . .
H5 H 0.4170 1.0148 0.2001 0.029 Uiso 1 1 calc R . .
C6 C 0.35045(16) 1.0584(4) 0.2451(2) 0.0268(8) Uani 1 1 d . . .
H6 H 0.3613 1.1371 0.2804 0.032 Uiso 1 1 calc R . .
C7 C 0.30171(15) 1.0119(4) 0.2396(2) 0.0247(8) Uani 1 1 d . . .
H7 H 0.2786 1.0583 0.2715 0.030 Uiso 1 1 calc R . .
C8 C 0.28684(14) 0.8976(4) 0.1876(2) 0.0213(7) Uani 1 1 d . . .
H8 H 0.2533 0.8664 0.1847 0.026 Uiso 1 1 calc R . .
C9 C 0.36499(14) 0.5184(4) -0.0563(2) 0.0208(7) Uani 1 1 d . . .
C10 C 0.38093(15) 0.4465(4) -0.1209(2) 0.0272(8) Uani 1 1 d . . .
H10 H 0.4131 0.4654 -0.1376 0.033 Uiso 1 1 calc R . .
C11 C 0.34878(16) 0.3454(5) -0.1611(2) 0.0297(9) Uani 1 1 d . . .
H11 H 0.3582 0.2961 -0.2067 0.036 Uiso 1 1 calc R . .
C12 C 0.30298(15) 0.3184(5) -0.1334(2) 0.0270(8) Uani 1 1 d . . .
H12 H 0.2810 0.2460 -0.1583 0.032 Uiso 1 1 calc R . .
C13 C 0.28932(14) 0.3976(4) -0.0689(2) 0.0235(8) Uani 1 1 d . . .
H13 H 0.2575 0.3797 -0.0509 0.028 Uiso 1 1 calc R . .
C14 C 0.51747(14) 0.7935(4) 0.0161(2) 0.0259(8) Uani 1 1 d . . .
C15 C 0.53888(14) 0.7276(4) -0.0447(2) 0.0250(8) Uani 1 1 d . . .
H15 H 0.5208 0.6597 -0.0787 0.030 Uiso 1 1 calc R . .
C16 C 0.58703(16) 0.7618(5) -0.0553(3) 0.0354(10) Uani 1 1 d . . .
H16 H 0.6026 0.7186 -0.0978 0.042 Uiso 1 1 calc R . .
C17 C 0.61311(15) 0.8579(5) -0.0054(3) 0.0329(9) Uani 1 1 d . . .
H17 H 0.6468 0.8803 -0.0126 0.039 Uiso 1 1 calc R . .
C18 C 0.58998(15) 0.9216(5) 0.0554(3) 0.0323(9) Uani 1 1 d . . .
H18 H 0.6079 0.9895 0.0896 0.039 Uiso 1 1 calc R . .
N1 N 0.37266(11) 0.6906(4) 0.04815(17) 0.0201(6) Uani 1 1 d . . .
N2 N 0.44257(12) 0.6561(4) -0.02167(18) 0.0235(7) Uani 1 1 d . . .
N3 N 0.44364(11) 0.8319(4) 0.08438(18) 0.0230(6) Uani 1 1 d . . .
N4 N 0.31760(11) 0.8297(4) 0.14149(17) 0.0201(6) Uani 1 1 d . . .
N5 N 0.31912(11) 0.4978(3) -0.03126(17) 0.0201(6) Uani 1 1 d . . .
N6 N 0.54202(14) 0.8893(4) 0.0672(2) 0.0376(9) Uani 1 1 d . . .
Ni1 Ni 0.301891(16) 0.65032(5) 0.05823(3) 0.01892(12) Uani 1 1 d . . .
Br1 Br 0.314471(14) 0.44098(4) 0.15888(2) 0.02578(11) Uani 1 1 d . . .
Br2 Br 0.211275(13) 0.63240(4) 0.05333(2) 0.02149(11) Uani 1 1 d . . .
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'
Br Br -0.2901 2.4595 '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
N2 C1 N1 123.0(3) . . ?
N2 C1 C9 123.2(3) . . ?
N1 C1 C9 113.8(3) . . ?
N2 C2 N3 126.1(3) . . ?
N2 C2 C14 116.9(3) . . ?
N3 C2 C14 117.0(3) . . ?
N1 C3 N3 123.1(3) . . ?
N1 C3 C4 113.5(3) . . ?
N3 C3 C4 123.3(3) . . ?
N4 C4 C5 122.5(3) . . ?
N4 C4 C3 114.6(3) . . ?
C5 C4 C3 122.9(3) . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 118.3(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N4 C8 C7 122.5(4) . . ?
N4 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
N5 C9 C10 122.9(3) . . ?
N5 C9 C1 113.9(3) . . ?
C10 C9 C1 123.2(3) . . ?
C9 C10 C11 118.4(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N5 C13 C12 122.4(4) . . ?
N5 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N6 C14 C15 123.2(4) . . ?
N6 C14 C2 118.7(4) . . ?
C15 C14 C2 118.2(3) . . ?
C14 C15 C16 118.2(4) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N6 C18 C17 121.3(4) . . ?
N6 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C1 N1 C3 118.3(3) . . ?
C1 N1 Ni1 120.0(2) . . ?
C3 N1 Ni1 121.2(2) . . ?
C1 N2 C2 114.7(3) . . ?
C3 N3 C2 114.6(3) . . ?
C8 N4 C4 118.3(3) . . ?
C8 N4 Ni1 128.1(3) . . ?
C4 N4 Ni1 113.6(2) . . ?
C13 N5 C9 118.1(3) . . ?
C13 N5 Ni1 127.7(3) . . ?
C9 N5 Ni1 113.9(2) . . ?
C18 N6 C14 117.6(4) . . ?
N1 Ni1 N5 77.59(12) . . ?
N1 Ni1 N4 77.03(12) . . ?
N5 Ni1 N4 154.55(12) . . ?
N1 Ni1 Br2 170.35(9) . . ?
N5 Ni1 Br2 101.30(9) . . ?
N4 Ni1 Br2 103.41(9) . . ?
N1 Ni1 Br1 95.04(9) . . ?
N5 Ni1 Br1 93.32(8) . . ?
N4 Ni1 Br1 90.70(8) . . ?
Br2 Ni1 Br1 94.59(3) . . ?
N1 Ni1 Br2 84.81(9) . 7_565 ?
N5 Ni1 Br2 84.81(8) . 7_565 ?
N4 Ni1 Br2 91.10(8) . 7_565 ?
Br2 Ni1 Br2 85.54(3) . 7_565 ?
Br1 Ni1 Br2 178.11(2) . 7_565 ?
Ni1 Br2 Ni1 94.46(3) . 7_565 ?
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
C1 N2 1.327(5) . ?
C1 N1 1.328(5) . ?
C1 C9 1.474(5) . ?
C2 N2 1.340(5) . ?
C2 N3 1.339(5) . ?
C2 C14 1.490(5) . ?
C3 N1 1.328(5) . ?
C3 N3 1.329(5) . ?
C3 C4 1.472(5) . ?
C4 N4 1.354(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 N4 1.326(5) . ?
C8 H8 0.9500 . ?
C9 N5 1.356(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9500 . ?
C13 N5 1.330(5) . ?
C13 H13 0.9500 . ?
C14 N6 1.362(5) . ?
C14 C15 1.362(6) . ?
C15 C16 1.365(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9500 . ?
C18 N6 1.361(6) . ?
C18 H18 0.9500 . ?
N1 Ni1 1.973(3) . ?
N4 Ni1 2.142(3) . ?
N5 Ni1 2.109(3) . ?
Ni1 Br2 2.4679(8) . ?
Ni1 Br1 2.5208(7) . ?
Ni1 Br2 2.7045(7) 7_565 ?
Br2 Ni1 2.7045(7) 7_565 ?
