Formation of a diphosphine: synthesis and molecular structure of bis(tetraphenylbutadienyl)diphosphine, (Ph4C4)P‒P(C4Ph4)
Vohs, Jason K.; Wei, Pingrong; Su, Jianrui; Beck, Brent C.; Goodwin, Sonya D.; Robinson, Gregory H.; Chemical Communications  (2000) 1037–; doi:10.1039/b001257m

data_7110897
_publ_section_title
;
 Formation of a diphosphine: synthesis and molecular structure of
 bis(tetraphenylbutadienyl)diphosphine, (Ph4C4)P--P(C4Ph4)
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1037
_journal_paper_doi               10.1039/b001257m
_journal_year                    2000
_chemical_formula_sum            'C59 H47 P2'
_chemical_formula_weight         817.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.078(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.092(4)
_cell_length_b                   13.6821(16)
_cell_length_c                   24.311(2)
_cell_measurement_temperature    293(2)
_cell_volume                     9251.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16475
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.132
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                4061
_reflns_number_total             6568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001257msup1.cif
_cod_data_source_block           j
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110897