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_4115334
_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_moiety         'C26 H34 F6 N2 O6 P2 S2 '
_chemical_formula_sum            'C26 H34 F6 N2 O6 P2 S2'
_chemical_formula_weight         710.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.53(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.772(2)
_cell_length_b                   29.335(3)
_cell_length_c                   11.170(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      25.5
_cell_volume                     3383.8(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
;
teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_publication_material
;
teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_structure_refinement
;
teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01265
_diffrn_orient_matrix_UB_12      -0.01428
_diffrn_orient_matrix_UB_13      -0.07698
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_diffrn_orient_matrix_UB_23      0.03755
_diffrn_orient_matrix_UB_31      -0.09600
_diffrn_orient_matrix_UB_32      -0.00166
_diffrn_orient_matrix_UB_33      -0.03720
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.04479
_diffrn_reflns_av_sigmaI/netI    0.152
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5948
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         63.56
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        -2.42
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North,Phillips & Matthews (1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.000000599
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.418
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.0510
_refine_ls_shift/su_mean         0.0242
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0500
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                1937
_reflns_number_total             5625
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja027946o_s1_1.cif
_cod_data_source_block           '_chuck46b_Compound2d[DippNPOTf]2'
_cod_original_cell_volume        3384.0(9)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C26 H34 F6 N2 O6 P2 S2 '
_cod_database_code               4115334