Photophysics and Photochemistry of Stilbene-Containing Platinum Acetylides
Haskins-Glusac, Ksenija; Ghiviriga, Ion; Abboud, Khalil A.; Schanze, Kirk S.; The Journal of Physical Chemistry B 108 (2004) 4969–; doi:10.1021/jp0496811

data_1506846
_publ_section_title
;
 Photophysics and Photochemistry of Stilbene-Containing Platinum
 Acetylides
;
_journal_issue                   16
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              4969
_journal_paper_doi               10.1021/jp0496811
_journal_volume                  108
_journal_year                    2004
_chemical_formula_sum            'C56 H76 P2 Pt'
_chemical_formula_weight         1006.20
_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                101.670(1)
_cell_angle_beta                 109.882(1)
_cell_angle_gamma                95.533(1)
_cell_formula_units_Z            1
_cell_length_a                   10.0075(5)
_cell_length_b                   10.7197(6)
_cell_length_c                   12.8122(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1245.28(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8529
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.916
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Coloress
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5704
_reflns_number_total             5704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0496811si20040122_065418.cif
_cod_data_source_block           kse1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1245.3(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506846