Synthesis and inclusion behavior of cyclotriphosphazene molecules with asymmetric spiro rings.
Lee, David K. Y.; Jackson, Anne-Martine S; Fushimi, Toshiki; Yennawar, Hemant; Allcock, Harry R.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5341–5348; doi:10.1039/b925734a

data_7025208
_publ_section_title
;
 Synthesis and inclusion behavior of cyclotriphosphazene molecules with
 asymmetric spiro rings.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5341
_journal_page_last               5348
_journal_paper_doi               10.1039/b925734a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '2(C24 H24 N6 O3 P3), 0.56(C3 S)'
_chemical_formula_sum            'C50.78 H48 N12 O6 P6 S0.89'
_chemical_formula_weight         1136.74
_chemical_name_common
'Phosphazene 3 with propylene sulfide inclusion'
_chemical_name_systematic
;
Phosphazene 3 with propylene sulfide inclusion
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   30.844(4)
_cell_length_b                   30.844(4)
_cell_length_c                   16.089(4)
_cell_measurement_reflns_used    7413
_cell_measurement_temperature    144(2)
_cell_measurement_theta_max      24.462
_cell_measurement_theta_min      2.490
_cell_volume                     13256(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      144(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1157
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            26923
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             5246
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     1582
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2973
_refine_ls_wR_factor_ref         0.3332
_reflns_number_gt                5311
_reflns_number_total             9600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925734a.txt
_cod_data_source_block           amj3s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7025208