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_7025206
_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_absolute_configuration ad
_chemical_formula_moiety         '4(C12 H27 N6 O3 P3), C2 H6 O'
_chemical_formula_sum            'C50 H114 N24 O13 P12'
_chemical_formula_weight         1631.29
_chemical_name_common            'Phosphazene 2 with Ethanol inclusion'
_chemical_name_systematic
;
Phosphazene 2 with Ethanol inclusion
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0247(8)
_cell_length_b                   20.0725(16)
_cell_length_c                   38.752(3)
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.026
_cell_measurement_theta_min      2.270
_cell_volume                     7797.7(11)
_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      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            68731
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         19285
_refine_ls_number_restraints     1620
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+9.0608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                17851
_reflns_number_total             19285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925734a.txt
_cod_data_source_block           dkl7o-bhuv
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7025206