#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/31/7013186.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_7013186
loop_
_publ_author_name
'Kim, Yong-Joo'
'Han, Jin-Taek'
'Kang, Seok'
'Han, Won Seok'
'Lee, Soon W.'
_publ_section_title
;
 Reactivity of di(azido)bis(phosphine) complexes of Ni(ii), Pd(ii) and
 Pt(ii) toward organic isothiocyanates: synthesis, structures, and
 properties of bis(tetrazole-thiolato) and bis(isothiocyanato)
 complexes
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3357
_journal_paper_doi               10.1039/b305341p
_journal_year                    2003
_chemical_formula_sum            'C16 H14 N4 O S'
_chemical_formula_weight         310.37
_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                91.151(18)
_cell_angle_beta                 107.51(2)
_cell_angle_gamma                111.21(2)
_cell_formula_units_Z            2
_cell_length_a                   7.956(3)
_cell_length_b                   9.962(3)
_cell_length_c                   11.165(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.69
_cell_volume                     778.4(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2905
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'COLORLESS         '
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'BLOCK             '
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1248P)²+1.6783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.3026
_reflns_number_gt                1440
_reflns_number_total             2697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305341p.txt
_cod_data_source_block           2s-or
_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 
;
_cod_original_cell_volume        778.5(4)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7013186
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
S1 S 0.3719(3) 0.3221(2) 0.4279(2) 0.0816(8) Uani 1 1 d . . .
O1 O 0.0883(8) 0.1282(6) 0.2830(4) 0.0788(18) Uani 1 1 d . . .
N1 N 0.2588(7) 0.4201(5) 0.1964(5) 0.0490(12) Uani 1 1 d . . .
N2 N 0.1868(9) 0.5187(7) 0.1560(7) 0.0752(18) Uani 1 1 d . . .
N3 N 0.1281(9) 0.5521(6) 0.2444(7) 0.0773(18) Uani 1 1 d . . .
N4 N 0.1606(10) 0.4828(8) 0.3408(6) 0.0799(19) Uani 1 1 d . . .
C1 C 0.3388(9) 0.3556(6) 0.1197(6) 0.0487(15) Uani 1 1 d . . .
C2 C 0.5371(8) 0.4101(7) 0.1519(6) 0.0495(15) Uani 1 1 d . . .
C3 C 0.6095(10) 0.3472(8) 0.0790(6) 0.0614(17) Uani 1 1 d . . .
H3 H 0.7408 0.3813 0.0959 0.074 Uiso 1 1 calc R . .
C4 C 0.4918(12) 0.2361(9) -0.0171(7) 0.073(2) Uani 1 1 d . . .
H4 H 0.5447 0.1934 -0.0625 0.088 Uiso 1 1 calc R . .
C5 C 0.2968(11) 0.1857(8) -0.0487(7) 0.0675(19) Uani 1 1 d . . .
H5 H 0.2192 0.1113 -0.1162 0.081 Uiso 1 1 calc R . .
C6 C 0.2154(9) 0.2457(7) 0.0202(6) 0.0576(17) Uani 1 1 d . . .
C7 C 0.6693(9) 0.5339(7) 0.2590(6) 0.0650(19) Uani 1 1 d . . .
H7A H 0.5948 0.5647 0.2985 0.098 Uiso 1 1 calc R . .
H7B H 0.7424 0.6140 0.2256 0.098 Uiso 1 1 calc R . .
H7C H 0.7541 0.5014 0.3206 0.098 Uiso 1 1 calc R . .
C8 C -0.0017(9) 0.1950(8) -0.0164(7) 0.076(2) Uani 1 1 d . . .
H8A H -0.0621 0.1185 -0.0874 0.114 Uiso 1 1 calc R . .
H8B H -0.0386 0.2752 -0.0391 0.114 Uiso 1 1 calc R . .
H8C H -0.0405 0.1596 0.0542 0.114 Uiso 1 1 calc R . .
C9 C 0.2496(11) 0.4067(8) 0.3141(7) 0.071(2) Uani 1 1 d . . .
C10 C 0.1970(14) 0.1381(8) 0.3735(11) 0.087(3) Uani 1 1 d . . .
C11 C 0.2467(11) 0.0401(7) 0.4726(7) 0.0644(18) Uani 1 1 d . . .
C12 C 0.3854(13) 0.0833(9) 0.5886(9) 0.083(2) Uani 1 1 d . . .
H12 H 0.4633 0.1812 0.6155 0.100 Uiso 1 1 calc R . .
C13 C 0.4101(13) -0.0213(10) 0.6676(7) 0.087(3) Uani 1 1 d . . .
H13 H 0.5061 0.0067 0.7463 0.105 Uiso 1 1 calc R . .
C14 C 0.2898(15) -0.1666(10) 0.6267(8) 0.088(3) Uani 1 1 d . . .
H14 H 0.3033 -0.2365 0.6786 0.106 Uiso 1 1 calc R . .
C15 C 0.1534(12) -0.2059(8) 0.5116(8) 0.080(2) Uani 1 1 d . . .
H15 H 0.0742 -0.3035 0.4839 0.096 Uiso 1 1 calc R . .
C16 C 0.1302(11) -0.1043(8) 0.4354(8) 0.076(2) Uani 1 1 d . . .
H16 H 0.0338 -0.1334 0.3568 0.091 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'
O O 0.0106 0.0060 '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
C9 S1 C10 96.9(5) . . ?
N2 N1 C9 106.1(5) . . ?
N2 N1 C1 121.5(5) . . ?
C9 N1 C1 132.3(5) . . ?
N3 N2 N1 106.0(6) . . ?
N2 N3 N4 112.5(6) . . ?
C9 N4 N3 105.2(6) . . ?
C6 C1 C2 123.7(6) . . ?
C6 C1 N1 118.9(6) . . ?
C2 C1 N1 117.4(5) . . ?
C3 C2 C1 116.4(6) . . ?
C3 C2 C7 120.8(6) . . ?
C1 C2 C7 122.7(6) . . ?
C4 C3 C2 121.1(7) . . ?
C3 C4 C5 121.6(7) . . ?
C4 C5 C6 120.0(7) . . ?
C1 C6 C5 117.1(6) . . ?
C1 C6 C8 122.0(6) . . ?
C5 C6 C8 120.9(6) . . ?
N4 C9 N1 110.0(6) . . ?
N4 C9 S1 123.3(6) . . ?
N1 C9 S1 126.0(5) . . ?
O1 C10 C11 138.6(8) . . ?
O1 C10 S1 112.5(7) . . ?
C11 C10 S1 108.8(7) . . ?
C12 C11 C16 119.5(7) . . ?
C12 C11 C10 127.2(7) . . ?
C16 C11 C10 113.3(7) . . ?
C11 C12 C13 119.6(8) . . ?
C14 C13 C12 119.3(8) . . ?
C15 C14 C13 119.8(8) . . ?
C14 C15 C16 120.7(8) . . ?
C15 C16 C11 121.1(8) . . ?
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
S1 C9 1.779(7) . ?
S1 C10 1.807(9) . ?
O1 C10 1.090(11) . ?
N1 N2 1.329(7) . ?
N1 C9 1.345(8) . ?
N1 C1 1.467(7) . ?
N2 N3 1.297(8) . ?
N3 N4 1.301(9) . ?
N4 C9 1.293(9) . ?
C1 C6 1.384(9) . ?
C1 C2 1.394(8) . ?
C2 C3 1.382(9) . ?
C2 C7 1.518(9) . ?
C3 C4 1.360(10) . ?
C4 C5 1.372(10) . ?
C5 C6 1.389(9) . ?
C6 C8 1.530(9) . ?
C10 C11 1.546(12) . ?
C11 C12 1.362(11) . ?
C11 C16 1.372(10) . ?
C12 C13 1.407(11) . ?
C13 C14 1.389(12) . ?
C14 C15 1.347(12) . ?
C15 C16 1.364(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4418401
