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_4321980
_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
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 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 C12 H16 S4 '
_chemical_formula_sum            'C12 H16 Pt S4'
_chemical_formula_weight         483.58
_chemical_name_common            (COD)Pt(dddt)
_chemical_name_systematic
;
(1,5-cyclooctadiene)(5,6-dihydro-1,4-dithiin-2,3-dithiolate)platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.870(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.2420(10)
_cell_length_b                   10.7510(10)
_cell_length_c                   13.289(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      20.00
_cell_volume                     1426.5(3)
_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       'Rigaku AFC-6    '
_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     .70930
_diffrn_reflns_av_R_equivalents  .072
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2938
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        .3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.48
_exptl_absorpt_correction_T_max  .9960
_exptl_absorpt_correction_T_min  .3570
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             914.31
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .21
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.57
_refine_ls_extinction_coef       0.0199(16)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2306
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         .015
_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         .048
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          2310
_reflns_number_total             2512
_reflns_observed_criterion       'Inet >  .5\s(Inet)'
_cod_data_source_file            ic980369d_2.cif
_cod_data_source_block           1
_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      'P 21/a'
_cod_original_formula_sum        'Pt C12 H16 S4 '
_cod_database_code               4321980