Click Synthesis of Fluorine-Rich Cyclotriphosphazene Hydrazones. Synthesis and Supramolecular Structures of N3P3(N(Me)NCHC6F5)6,spiro-N3P3(C12H8O2)(N(Me)NCHC6F5)4, anddispiro-N3P3(C12H8O2)2(N(Me)NCHC6F5)2
Chandrasekhar, Vadapalli; Thilagar, Pakkirisamy; Krishnan, Venkatasubbaiah; Bickley, James. F.; Steiner, Alexander; Crystal Growth & Design 7 (2007) 668–; doi:10.1021/cg060496h

data_4503940
_publ_section_title
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 Click Synthesis of Fluorine-Rich Cyclotriphosphazene Hydrazones.
 Synthesis and Supramolecular Structures of
 N3P3(N(Me)NCHC6F5)6,spiro-N3P3(C12H8O2)(N(Me)NCHC6F5)4,
 anddispiro-N3P3(C12H8O2)2(N(Me)NCHC6F5)2
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              668
_journal_paper_doi               10.1021/cg060496h
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C48 H40 F10 N7 O8 P3'
_chemical_formula_weight         1125.78
_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                95.309(2)
_cell_angle_beta                 102.645(2)
_cell_angle_gamma                98.605(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1074(10)
_cell_length_b                   12.3829(12)
_cell_length_c                   18.4333(17)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     2425.3(4)
_computing_cell_refinement       'Bruker SMART V5.628'
_computing_data_collection       'Bruker SMART V5.628'
_computing_data_reduction        'Bruker SAINT+ V6.45'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL V6.14'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16243
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.9565
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0745P)^2^+1.5135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                8481
_reflns_number_total             11529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060496hsi20070102_062547.cif
_cod_data_source_block           compound_6
_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 
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_cod_database_code               4503940