<i>trans</i>-2,6-Bis(ethylamino)-2,4,4,6,8,8-hexapiperidinocyclo-2λ^5^,4λ^5^,6λ^5^,8λ^5^-tetraphosphazatetraene
Hökelek, Tuncer; Kılıç, Emine; Kılıç, Zeynel; Acta Crystallographica Section C 55 (1999) 983–985; doi:10.1107/S0108270199002474

data_2008591
_publ_section_title
<i>trans</i>-2,6-Bis(ethylamino)-2,4,4,6,8,8-hexapiperidinocyclo-2\l^5^,4\l^5^,6\l^5^,8\l^5^-tetraphosphazatetraene
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              983
_journal_page_last               985
_journal_paper_doi               10.1107/S0108270199002474
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C34 H72 N12 P4'
_chemical_formula_sum            'C34 H72 N12 P4'
_chemical_formula_weight         772.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0880(10)
_cell_length_b                   8.7650(10)
_cell_length_c                   18.7170(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2127.4(3)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_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  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4812
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.21
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_absorpt_process_details   'MolEN (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    none
_exptl_crystal_description       block-like
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2763
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                2763
_reflns_number_total             4309
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            na1406.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s(F)^2^] ' 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^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2127.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008591