The 195Pt NMR of L2Pt(1,2-dithiolene) Complexes
Christopher E. Keefer; Robert D. Bereman; Suzanne T. Purrington; Brian W. Knight; Paul D. Boyle; Inorganic Chemistry 38 (1999) 2294–2302; doi:10.1021/ic980369d

data_4321979
_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/(\s^2^(F)+ .0005F^2^)'
_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