<i>gem</i>-2,2-Diamino-4,4,6,6-tetraphenoxy-1,3,5-cyclotriaza-λ^5^-phosphorine
Lenka Dastychová; Zdirad Žák; Milan Alberti; Jan Taraba; Acta Crystallographica Section E 63 (2007) o3500–o3500; doi:10.1107/S1600536807033399

data_2214628
_publ_section_title
<i>gem</i>-2,2-Diamino-4,4,6,6-tetraphenoxy-1,3,5-cyclotriaza-\l^5^-phosphorine
_journal_coeditor_code           DN3046
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3500
_journal_page_last               o3500
_journal_paper_doi               10.1107/S1600536807033399
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H24 N5 O4 P3'
_chemical_formula_moiety         'C24 H24 N5 O4 P3'
_chemical_formula_sum            'C24 H24 N5 O4 P3'
_chemical_formula_weight         539.39
_chemical_name_systematic
;
gem-2,2-Diamino-4,4,6,6-tetraphenoxy-1,3,5-2\l^5^-cyclotriazaphosphorine
;
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9555(18)
_cell_length_b                   12.9555(18)
_cell_length_c                   15.029(3)
_cell_measurement_reflns_used    2718
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.337
_cell_measurement_theta_min      3.2225
_cell_volume                     2522.5(7)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.4353
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18062
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.294
_refine_ls_abs_structure_details 'Flack (1983), with 2339 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.037P)^2^+0.2944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                4714
_reflns_number_total             4919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3046.cif
_cod_data_source_block           I
_cod_database_code               2214628
_cod_database_fobs_code          2214628