Serendipitous Discovery of a Phosphirene‒Phosphindole Rearrangement
Panichakul, Duanghathai; Mathey, François; Organometallics 30 (2011) 348–351; doi:10.1021/om100990r

data_4063422
_publ_section_title
;
 Serendipitous Discovery of a Phosphirene--Phosphindole Rearrangement
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              348
_journal_page_last               351
_journal_paper_doi               10.1021/om100990r
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C37 H28 B F15 N O6 P W'
_chemical_formula_sum            'C37 H28 B F15 N O6 P W'
_chemical_formula_weight         1093.23
_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                69.386(2)
_cell_angle_beta                 87.030(2)
_cell_angle_gamma                82.802(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8060(4)
_cell_length_b                   13.2637(5)
_cell_length_c                   15.0392(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.55
_cell_volume                     2001.55(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49578
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.3758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.521
_refine_diff_density_min         -2.529
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         12095
_refine_ls_number_restraints     1027
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0704P)^2^+1.6769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                9245
_reflns_number_total             12095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100990r_si_003.cif
_cod_data_source_block           mat64
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        2001.55(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063422