6-Propylamino-2,6-propylepimino-2,4,4,8,8-pentakis(pyrrolidin-1-yl)-1,3,5,7,2λ^5^,4λ^5^,6λ^5^,8λ^5^-tetraazatetraphosphorocine
Işıklan, Muhammed; Kılıç, Zeynel; Acta Crystallographica Section C 58 (2002) o80–o83; doi:10.1107/S0108270101019151

data_2012489
_publ_section_title
6-Propylamino-2,6-propylepimino-2,4,4,8,8-pentakis(pyrrolidin-1-yl)-1,3,5,7,2\l^5^,4\l^5^,6\l^5^,8\l^5^-tetraazatetraphosphorocine
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o80
_journal_page_last               o83
_journal_paper_doi               10.1107/S0108270101019151
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C26 H55 N11 P4'
_chemical_formula_sum            'C26 H55 N11 P4'
_chemical_formula_weight         645.69
_chemical_name_systematic
;
6-Propylamino-2,6-propylepimino-2,4,4,8,8-pentakis(pyrrolidin-1-yl)-
1,3,5,7,2\l^5^,4\l^5^,6\l^5^,8\l^5^-tetraazatetraphosphorocine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 97.73(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.405(11)
_cell_length_b                   21.545(5)
_cell_length_c                   28.893(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     7035(8)
_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  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .962
_diffrn_measured_fraction_theta_max .962
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  .056
_diffrn_reflns_av_sigmaI/netI    .081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14219
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .40
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13799
_refine_ls_number_restraints     783
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .141
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.055P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .111
_refine_ls_wR_factor_ref         .121
_reflns_number_gt                7479
_reflns_number_total             13799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1202.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012489
_cod_database_fobs_code          2012489