<i>trans</i>-2,6-Bis(ethylamino)-2,4,4,6,8,8-hexamorpholinocyclo-2λ^5^, 4λ^5^, 6λ^5^, 8λ^5^-tetraphosphazatetraene
Hökelek, Tuncer; Kılıç, Emïne; Kılıç, Zeynel; Acta Crystallographica Section C 54 (1998) 1295–1297; doi:10.1107/S0108270198004260

data_2007654
_publ_section_title
;
 <i>trans</i>-2,6-Bis(ethylamino)-2,4,4,6,8,8-hexamorpholinocyclo-2\l^5^,
 4\l^5^, 6\l^5^, 8\l^5^-tetraphosphazatetraene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1295
_journal_page_last               1297
_journal_paper_doi               10.1107/S0108270198004260
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C28 H60 N12 O6 P4'
_chemical_formula_sum            'C28 H60 N12 O6 P4'
_chemical_formula_weight         784.75
_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_type_scat_source           IntTabIV
_cell_angle_alpha                65.482(5)
_cell_angle_beta                 66.853(5)
_cell_angle_gamma                73.376(5)
_cell_formula_units_Z            1
_cell_length_a                   9.0410(10)
_cell_length_b                   11.2420(10)
_cell_length_c                   11.6370(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     978.75(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4224
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    none
_exptl_crystal_description       block-like
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2700
_refine_ls_R_factor_obs          .073
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^ + (0.02F)^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .084
_reflns_number_observed          2700
_reflns_number_total             3961
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1358.cif
_cod_data_source_block           na1358
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s(F)^2^ + (0.02F)^2^ +
1.0] ' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\s(F)^2^ +
(0.02F)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007654