Excited State Properties of Quinoxaline-Substituted Platinum 1,2-Enedithiolates
Sharada P. Kaiwar; Anthony Vodacek; Neil V. Blough; Robert S. Pilato; Journal of the American Chemical Society 119 (1997) 3311–3316; doi:10.1021/ja9626998

data_4116951
_publ_section_title
;
 Excited State Properties of Quinoxaline-Substituted Platinum
 1,2-Enedithiolates
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3311
_journal_page_last               3316
_journal_paper_doi               10.1021/ja9626998
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C36 H30 B F4 N2 P2 Pd S2'
_chemical_formula_weight         809.89
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.596(5)
_cell_length_b                   9.0299(14)
_cell_length_c                   26.184(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      9.0
_cell_volume                     6761.2(18)
_computing_cell_refinement       'Enraf EXPRESS'
_computing_data_collection       'Enraf EXPRESS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w:2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4510
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.1310
_exptl_absorpt_correction_T_min  0.1084
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_obs          0.0755
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+78.3746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1861
_refine_ls_wR_factor_obs         0.1646
_reflns_number_observed          3390
_reflns_number_total             4510
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9626998_2.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+78.3746P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0677P)^2^+78.3746P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6761.1(17)
_cod_database_code               4116951