Novel reactions of phosphorus(iii) azides and isocyanates: unusual modes of cycloaddition with dipolarophiles and an unexpected case of ring expansionElectronic supplementary information (ESI) available: Platon diagrams with selected bond parameters for 4 and 6 and experimental details. See http://www.rsc.org/suppdata/cc/b1/b107087h/
Kumaraswamy, Sudha; Kommana, Praveen; Satish Kumar, N.; Kumara Swamy, K. C.; Chemical Communications  (2002) 40–; doi:10.1039/b107087h

data_7114542
_publ_section_title
;
 Novel reactions of phosphorus(iii) azides and isocyanates: unusual modes
 of cycloaddition with dipolarophiles and an unexpected case of ring
 expansionElectronic supplementary information (ESI) available: Platon
 diagrams with selected bond parameters for 4 and 6 and experimental
 details. See http://www.rsc.org/suppdata/cc/b1/b107087h/
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              40
_journal_paper_doi               10.1039/b107087h
_journal_year                    2002
_chemical_formula_sum            'C40 H53 N2 O8 P'
_chemical_formula_weight         720.81
_chemical_name_systematic
; 
? 
;
_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                110.66(6)
_cell_angle_beta                 103.36(7)
_cell_angle_gamma                90.53(7)
_cell_formula_units_Z            2
_cell_length_a                   11.792(7)
_cell_length_b                   12.580(7)
_cell_length_c                   15.162(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2037(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12664
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.3671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                5108
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107087h.txt
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.3671P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.3671P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7114542