The regioselective photochemical rearrangement of alpha-[PN(t)Bu](4).
Bladt, Henrike; Gonzalez Calera, Silvia; Goodman, Jonathan M; Less, Robert J; Naseri, Vesal; Steiner, Alexander; Wright, Dominic S; Chemical communications (Cambridge, England)  (2009) 6637–6639; doi:10.1039/b914370j

data_7104978
_publ_section_title
;
 The regioselective photochemical rearrangement of alpha-[PN(t)Bu](4).
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6637
_journal_page_last               6639
_journal_paper_doi               10.1039/b914370j
_journal_year                    2009
_chemical_formula_sum            'C16 H36 N4 P4'
_chemical_formula_weight         408.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 106.4990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            28
_cell_length_a                   15.8849(2)
_cell_length_b                   69.0550(10)
_cell_length_c                   15.7466(3)
_cell_measurement_temperature    180(2)
_cell_volume                     16561.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37312
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1633
_refine_ls_number_reflns         15249
_refine_ls_number_restraints     50098
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2889
_refine_ls_wR_factor_ref         0.3152
_reflns_number_gt                12276
_reflns_number_total             15249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914370j.txt
_cod_data_source_block           dw0918x
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7104978