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_7204691
_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            'C16 H28 N11 O2 P3'
_chemical_formula_weight         499.40
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.227(3)
_cell_length_b                   31.187(6)
_cell_length_c                   8.3154(17)
_cell_measurement_temperature    150(2)
_cell_volume                     4467.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'Bruker AXS Smart Apex'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13539
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   '(SADABS, Sheldrick 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0822P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                3501
_reflns_number_total             4725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305694e.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4467.1(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204691