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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/19/4321979.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_4321979
loop_
_publ_author_name
'Christopher E. Keefer'
'Robert D. Bereman'
'Suzanne T. Purrington'
'Brian W. Knight'
'Paul D. Boyle'
_publ_contact_author_address
;
Department of Chemistry
Box 8204
North Carolina State University
Raleigh, NC 27695-8204
;
_publ_contact_author_email       R_Bereman@ncsu.edu
_publ_contact_author_fax         1(919)5155079
_publ_contact_author_name        'Robert D. Bereman'
_publ_contact_author_phone       1(919)5151963
_publ_section_title
;
 The 195Pt NMR of L2Pt(1,2-dithiolene) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2294
_journal_page_last               2302
_journal_paper_doi               10.1021/ic980369d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'Pt S2 N2 C12 H10 '
_chemical_formula_sum            'C12 H10 N2 Pt S2'
_chemical_formula_weight         441.43
_chemical_name_common            (bipy)Pt(edt)
_chemical_name_systematic
;
(2,2'-bipyridyl)(ethylene-1,2-dithiolate)platinum(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.341(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.2294(2)
_cell_length_b                   11.4574(4)
_cell_length_c                   14.9103(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      18.00
_cell_volume                     1235.00(7)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1776
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.78
_exptl_absorpt_correction_T_max  .9870
_exptl_absorpt_correction_T_min  .5193
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             817.46
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       0.0075(7)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1604
_refine_ls_R_factor_all          .026
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+ .0005F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_obs         .032
_reflns_number_observed          1604
_reflns_number_total             1776
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic980369d_1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ .0005F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(\s^2^(F)+
.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'Pt S2 N2 C12 H10 '
_cod_database_code               4321979
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,y,-z
1/2+x,-y,z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Pt .03858(13) .04193(14) .02958(12) .00000 -.00393(7) .00000 Pt
S .0947(11) .0528(7) .0459(7) .0113(7) -.0139(7) .0086(5) S
N .0410(16) .050(2) .0368(16) -.0004(15) -.0005(13) -.0066(15) N
C1 .101(5) .044(3) .072(4) .008(3) -.008(3) .009(3) C
C2 .0368(18) .049(2) .051(2) .0002(17) .0045(17) -.006(2) C
C3 .054(3) .055(3) .079(4) -.006(2) .007(3) -.018(3) C
C4 .056(3) .081(4) .072(4) -.009(3) .004(3) -.039(4) C
C5 .059(3) .084(4) .051(3) -.006(3) -.006(2) -.027(3) C
C6 .056(2) .065(3) .040(2) -.001(2) -.0074(18) -.011(2) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Pt .25000 .18996(2) .50000 .03672(13) Uij ? S Pt
S .1836(3) .33045(13) .39937(10) .0645(8) Uij ? . S
N .1978(5) .0522(4) .4159(2) .0427(17) Uij ? . N
C1 .2189(11) .4607(5) .4574(5) .072(4) Uij ? . C
C2 .2198(6) -.0556(4) .4529(3) .046(2) Uij ? . C
C3 .1838(8) -.1557(6) .4035(5) .063(3) Uij ? . C
C4 .1239(8) -.1443(7) .3150(5) .070(3) Uij ? . C
C5 .1068(8) -.0366(6) .2773(4) .065(3) Uij ? . C
C6 .1443(7) .0602(5) .3292(3) .054(2) Uij ? . C
H1 .193 .534 .428 .0821 Uiso ? . H
H3 .200 -.232 .430 .0728 Uiso ? . H
H4 .094 -.212 .280 .0799 Uiso ? . H
H5 .069 -.028 .216 .0746 Uiso ? . H
H6 .132 .136 .303 .0636 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt ? -2.352 8.388 'International Tables Vol. IV Table 2.2B'
S ? .110 .124 'International Tables Vol. IV Table 2.2B'
N ? .004 .003 'International Tables Vol. IV Table 2.2B'
C ? .002 .002 'International Tables Vol. IV Table 2.2B'
H ? .000 .000 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 5 5
-3 4 5
-2 5 5
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S Pt Sa 88.67(6) ? ? ? ?
S Pt N 96.04(12) ? ? ? ?
S Pt Na 175.25(12) ? ? ? ?
Sa Pt N 175.25(12) ? ? ? ?
Sa Pt Na 96.04(12) ? ? ? ?
N Pt Na 79.26(16) ? ? ? ?
Pt S C1 104.6(2) ? ? ? ?
Pt N C2 115.5(3) ? ? ? ?
Pt N C6 125.7(4) ? ? ? ?
C2 N C6 118.8(4) ? ? ? ?
S C1 C1a 121.0(5) ? ? ? ?
N C2 C2a 114.8(4) ? ? ? ?
N C2 C3 121.0(5) ? ? ? ?
C2a C2 C3 124.2(5) ? ? ? ?
C2 C3 C4 118.8(6) ? ? ? ?
C3 C4 C5 120.2(5) ? ? ? ?
C4 C5 C6 118.8(5) ? ? ? ?
N C6 C5 122.4(5) ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt S 2.2504(14) ? ? ?
Pt Sa 2.2504(14) ? ? ?
Pt N 2.049(4) ? ? ?
Pt Na 2.049(4) ? ? ?
S C1 1.743(7) ? ? ?
N C2 1.362(7) ? ? ?
N C6 1.351(6) ? ? ?
C1 C1a 1.346(14) ? ? ?
C2 C2a 1.469(10) ? ? ?
C2 C3 1.386(8) ? ? ?
C3 C4 1.393(10) ? ? ?
C4 C5 1.360(11) ? ? ?
C5 C6 1.379(7) ? ? ?
