Transformations between Monomeric, Dimeric, and Trimeric Phosphazanes: Oligomerizing NP Analogues of Olefins
Neil Burford; T. Stanley Cameron; Korey D. Conroy; Bobby Ellis; Michael Lumsden; Charles L. B. Macdonald; Robert McDonald; Andrew D. Phillips; Paul J. Ragogna; Robert W. Schurko; Denise Walsh; Roderick E. Wasylishen; Journal of the American Chemical Society 124 (2002) 14012–14013; doi:10.1021/ja027946o

data_4115336
_publ_contact_author_address
;
Harry Shirreff Professor of Chemical Research 
and Killam Professor
Department of Chemistry
Dalhousie University
Halifax, Nova Scotia B3H 4J3
CANADA
;
_publ_contact_author_email       ' neil.burford@dal.ca '
_publ_contact_author_fax         ' 902-494-1310'
_publ_contact_author_name        ' Neil Burford'
_publ_contact_author_phone       ' 902-494-3190 (lab 3681) '
_publ_section_title
;
 Transformations between Monomeric, Dimeric, and Trimeric Phosphazanes:
 Oligomerizing NP Analogues of Olefins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14012
_journal_page_last               14013
_journal_paper_doi               10.1021/ja027946o
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C37 H53 Cl8 Ga N3 P3'
_chemical_formula_weight         986.05
_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                87.2367(12)
_cell_angle_beta                 81.3528(12)
_cell_angle_gamma                78.8655(12)
_cell_formula_units_Z            2
_cell_length_a                   10.4687(8)
_cell_length_b                   13.9849(10)
_cell_length_c                   16.4674(12)
_cell_measurement_temperature    193(2)
_cell_volume                     2338.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11817
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.6697
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.5410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                7293
_reflns_number_total             9403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027946o_s1_3.cif
_cod_data_source_block           dal0019_Compound3c.GaCl3[DippNPCl]3.GaCl3
_cod_database_code               4115336