Syntheses, Structures, and Electronic and Photophysical Properties of Unsymmetrically Substituted Butadiynediyl and Hexatriynediyl Complexes Derived from (C6F5)(R3P)2Pt, (p-tol)(R3P)2Pt, and (Ph3P)Au End-Groups
de Quadras, Laura; Shelton, Abigail H.; Kuhn, Helene; Hampel, Frank; Schanze, Kirk S.; Gladysz, John A.; Organometallics 27 (2008) 4979–; doi:10.1021/om800493x

data_4071969
_publ_section_title
;
 Syntheses, Structures, and Electronic and Photophysical Properties of
 Unsymmetrically Substituted Butadiynediyl and Hexatriynediyl Complexes
 Derived from (C6F5)(R3P)2Pt, (p-tol)(R3P)2Pt, and (Ph3P)Au End-Groups
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4979
_journal_paper_doi               10.1021/om800493x
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C72 H81 Cl2 F5 P4 Pt2'
_chemical_formula_weight         1626.33
_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                78.3350(10)
_cell_angle_beta                 88.1700(10)
_cell_angle_gamma                72.1490(10)
_cell_formula_units_Z            2
_cell_length_a                   11.97090(10)
_cell_length_b                   17.1039(2)
_cell_length_c                   18.2489(2)
_cell_measurement_reflns_used    15561
_cell_measurement_temperature    173(2)
_cell_volume                     3481.30(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30543
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  0.5691
_exptl_absorpt_correction_T_min  0.4173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         15929
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.2876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                13090
_reflns_number_total             15929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800493x_si_001.cif
_cod_data_source_block           ldq05
_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        3481.30(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071969