Activation of gaseous PH3 with low coordinate diaryltetrylene compounds
Jonathan W. Dube; Zachary D. Brown; Christine A. Caputo; Philip P. Power; Paul J. Ragogna; Chem.Commun. 50 (2014) 1944–; doi:10.1039/c3cc48933g

data_7111957
_publ_section_title
;
 Activation of gaseous PH3 with low coordinate diaryltetrylene compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              1944
_journal_paper_doi               10.1039/c3cc48933g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C48 H53 P Sn'
_chemical_formula_sum            'C48 H53 P Sn'
_chemical_formula_weight         779.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.453(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3576(11)
_cell_length_b                   22.461(2)
_cell_length_c                   17.5165(19)
_cell_measurement_reflns_used    2437
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.40
_cell_measurement_theta_min      2.16
_cell_volume                     4019.7(7)
_computing_cell_refinement       SAINT
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL=97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1663
_diffrn_reflns_av_sigmaI/netI    0.1763
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45865
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9226
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.7642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                4647
_reflns_number_total             9226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48933g.txt
_cod_data_source_block           2Sn
_cod_original_cell_volume        4019.8(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7111957