Through-space electrostatic interaction between the electron-donating 1,3-diphosphacyclobutane-2,4-diyl units.
Ito, Shigekazu; Kobayashi, Makoto; Mikami, Koichi; Organic letters 15 (2013) 3404–3407; doi:10.1021/ol401456h

data_1556202
_publ_section_title
;
 Through-space electrostatic interaction between the electron-donating
 1,3-diphosphacyclobutane-2,4-diyl units.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3404
_journal_page_last               3407
_journal_paper_doi               10.1021/ol401456h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C100 H150 Cl4 P4'
_chemical_formula_weight         1617.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.2839(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2024(10)
_cell_length_b                   16.1149(7)
_cell_length_c                   27.8962(14)
_cell_measurement_temperature    173(2)
_cell_volume                     9713.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            78865
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9532
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         21904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                10277
_reflns_number_total             21904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol401456h_si_002.cif
_cod_data_source_block           koba1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1556202