Fragmentation of an N-Substituted One-Coordinate Phosphorus (Phosphaalkyne): Plausible Generation of Monovalent Phosphorus Species†
Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Howe, Laurie A.; Organometallics 29 (2010) 4154–; doi:10.1021/om100691g

data_4066891
_publ_section_title
;
 Fragmentation of an N-Substituted One-Coordinate Phosphorus
 (Phosphaalkyne): Plausible Generation of Monovalent Phosphorus
 Species&#x2020;
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4154
_journal_paper_doi               10.1021/om100691g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C128 H220 Cs2 N4 O26 P6'
_chemical_formula_weight         2682.72
_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                92.847(7)
_cell_angle_beta                 91.262(7)
_cell_angle_gamma                103.893(7)
_cell_formula_units_Z            2
_cell_length_a                   14.607(4)
_cell_length_b                   21.454(6)
_cell_length_c                   23.662(7)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.28
_cell_volume                     7185(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2161
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35862
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irreg.block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.087
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1496
_refine_ls_number_reflns         35875
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.190
_refine_ls_shift/su_mean         0.002
_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          0.1986
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                15194
_reflns_number_total             35875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100691g_si_001.cif
_cod_data_source_block           08138
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066891