Formation of a new class of 7pi radicals via sterically induced P-P bond cleavage of the dimers [(CH)2(NR)2P]2.
Edge, Ruth; Less, Robert J; McInnes, Eric J L; Müther, Kristine; Naseri, Vesal; Rawson, Jeremy M; Wright, Dominic S; Chemical communications (Cambridge, England) 34 (2009) 1691–1693; doi:10.1039/b821241d

data_7104279
_publ_section_title
;
 Formation of a new class of 7pi radicals via sterically induced P-P
 bond cleavage of the dimers [(CH)2(NR)2P]2.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1691
_journal_page_last               1693
_journal_paper_doi               10.1039/b821241d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C20 H40 N4 P2'
_chemical_formula_sum            'C20 H40 N4 P2'
_chemical_formula_weight         398.50
_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                73.7030(8)
_cell_angle_beta                 72.8375(8)
_cell_angle_gamma                87.2143(9)
_cell_formula_units_Z            1
_cell_length_a                   6.3138(1)
_cell_length_b                   9.8033(2)
_cell_length_c                   10.3563(2)
_cell_measurement_reflns_used    8964
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      1.00
_cell_volume                     587.45(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/omega 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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12404
_diffrn_reflns_theta_full        32.04
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.893
_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    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0360P)^2^+0.1241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3776
_reflns_number_total             4070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821241d.txt
_cod_data_source_block           dw0833
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104279