<i>trans</i>-2,4,4,6,8,8-Hexamorpholino-2,6-bis(<i>n</i>-propylamino)cyclo-2λ^5^,4λ^5^,6λ^5^,8λ^5^-tetraphosphazatetraene
Öztürk, Levent; Hökelek, Tuncer; Işıklan, Muhammed; Kılıç, Zeynel; Acta Crystallographica Section C 57 (2001) 1228–1230; doi:10.1107/S010827010101441X

data_2012238
_publ_section_title
<i>trans</i>-2,4,4,6,8,8-Hexamorpholino-2,6-bis(<i>n</i>-propylamino)cyclo-2\l^5^,4\l^5^,6\l^5^,8\l^5^-tetraphosphazatetraene
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1228
_journal_page_last               1230
_journal_paper_doi               10.1107/S010827010101441X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C30 H64 N12 O6 P4'
_chemical_formula_moiety         'C30 H64 N12 O6 P4'
_chemical_formula_sum            'C30 H64 N12 O6 P4'
_chemical_formula_weight         812.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.39(9)
_cell_angle_beta                 81.63(7)
_cell_angle_gamma                81.74(10)
_cell_formula_units_Z            1
_cell_length_a                   8.502(8)
_cell_length_b                   10.939(14)
_cell_length_c                   11.814(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     991.6(18)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0534
_diffrn_reflns_av_sigmaI/netI    .1187
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4298
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3.7
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .248
_exptl_absorpt_correction_T_max  .952
_exptl_absorpt_correction_T_min  .928
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(SHELX97; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             436
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .425
_refine_diff_density_min         -.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .885
_refine_ls_R_factor_all          .1245
_refine_ls_R_factor_gt           .0690
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1149P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1828
_reflns_number_gt                2115
_reflns_number_total             4016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1085.cif
_cod_data_source_block           I
_cod_original_cell_volume        991.7(17)
_cod_database_code               2012238