Photophysical, dynamic and redox behavior of tris(2,6-diisopropylphenyl)phosphine
Boeré, René T.; Bond, Alan M.; Cronin, Steve; Duffy, Noel W.; Hazendonk, Paul; Masuda, Jason D.; Pollard, Kyle; Roemmele, Tracey L.; Tran, Peter; Zhang, Yuankui; New Journal of Chemistry 32 (2008) 214–; doi:10.1039/b709602j

data_7051775
_publ_section_title
;
 Photophysical, dynamic and redox behavior of
 tris(2,6-diisopropylphenyl)phosphine
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              214
_journal_paper_doi               10.1039/b709602j
_journal_volume                  32
_journal_year                    2008
_chemical_compound_source        Pentane
_chemical_formula_moiety         'C36 H51 P'
_chemical_formula_sum            'C36 H51 P'
_chemical_formula_weight         514.74
_chemical_name_common            Tris(2,6-diisopropylphenyl)phosphine
_chemical_name_systematic        Tris(2,6-diisopropylphenyl)phosphane
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.5047(7)
_cell_length_b                   16.5047(7)
_cell_length_c                   10.2363(9)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.45
_cell_volume                     2414.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Mercury 1.4.1 (CCDC, 2001-2005)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5662
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker Smart Platform'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             846
_exptl_crystal_recrystallization_method 'Slow Cooling'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.3614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                2204
_reflns_number_total             2205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709602j.txt
_cod_data_source_block           Dipp3P
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7051775