Cyclophosphazene supramolecular assemblies: N?H?N and C?H?N mediated supramolecular networks in the crystal structures of N3P3[N(Me)NH2]6 and spiro-N3P3[O2C12H8][N(Me)NH2]4
Chandrasekhar, Vadapalli; Krishnan, Venkatasubbaiah; Thangavelu Senthil Andavan, Gurusamy; Steiner, Alexander; Zacchini, Stefano; CrystEngComm 5 (2003) 245–; doi:10.1039/b305694e

data_7204690
_publ_section_title
;
 Cyclophosphazene supramolecular assemblies: N?H?N and C?H?N mediated
 supramolecular networks in the crystal structures of N3P3[N(Me)NH2]6
 and spiro-N3P3[O2C12H8][N(Me)NH2]4
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              245
_journal_paper_doi               10.1039/b305694e
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C6 H30 N15 P3'
_chemical_formula_weight         405.36
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.970(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6181(16)
_cell_length_b                   15.486(3)
_cell_length_c                   13.996(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1863.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  Bruker_APEX_CCD
_diffrn_measurement_method       'omega-rotation 0.3deg'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11111
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.8176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                3938
_reflns_number_total             4173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305694e.txt
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7204690