#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/26/7012605.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012605
loop_
_publ_author_name
'Bickley, Jamie F.'
'Bonar-Law, Richard'
'Lawson, Gavin T.'
'Richards, Philip I.'
'Rivals, Frederic'
'Steiner, Alexander'
'Zacchini, Stefano'
_publ_section_title
;
 Supramolecular variations on a molecular theme: the structural
 diversity of phosphazenes (RNH)6P3N3 in the solid state
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1235
_journal_paper_doi               10.1039/b212308h
_journal_year                    2003
_chemical_formula_sum            'C18 H24 N9 P3'
_chemical_formula_weight         459.37
_chemical_name_systematic
; 
? 
;
_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                 101.712(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3518(16)
_cell_length_b                   7.3886(9)
_cell_length_c                   22.943(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2216.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex CCD'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13224
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0360
_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/[σ²(Fo²)+(0.0458P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3799
_reflns_number_total             5119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212308h.txt
_cod_data_source_block           P11
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.34037(10) 1.05451(19) 0.45911(6) 0.0191(3) Uani 1 1 d . . .
P1 P 0.34764(3) 0.84699(6) 0.478996(18) 0.01694(11) Uani 1 1 d . . .
N2 N 0.14591(10) 1.08346(18) 0.47349(6) 0.0197(3) Uani 1 1 d . . .
P2 P 0.24181(3) 1.18109(6) 0.454989(19) 0.01856(11) Uani 1 1 d . . .
N3 N 0.24510(10) 0.76274(19) 0.49325(6) 0.0188(3) Uani 1 1 d . . .
P3 P 0.15173(3) 0.88605(6) 0.503146(19) 0.01757(11) Uani 1 1 d . . .
N10 N 0.44036(11) 0.8014(2) 0.53682(6) 0.0207(3) Uani 1 1 d D . .
H10 H 0.4971(11) 0.824(3) 0.5361(8) 0.025 Uiso 1 1 d D . .
C11 C 0.42554(14) 0.8347(3) 0.59728(8) 0.0273(4) Uani 1 1 d . . .
H11A H 0.3560 0.7955 0.6005 0.033 Uiso 1 1 calc R . .
H11B H 0.4313 0.9661 0.6058 0.033 Uiso 1 1 calc R . .
C12 C 0.50125(15) 0.7371(3) 0.64122(8) 0.0291(4) Uani 1 1 d . . .
C13 C 0.56130(18) 0.6585(3) 0.67686(9) 0.0429(5) Uani 1 1 d . . .
H13 H 0.6098 0.5950 0.7057 0.051 Uiso 1 1 calc R . .
N20 N 0.28523(12) 1.3660(2) 0.49110(7) 0.0245(3) Uani 1 1 d D . .
H20 H 0.2519(14) 1.451(2) 0.4881(9) 0.029 Uiso 1 1 d D . .
C21 C 0.35749(13) 1.3600(2) 0.54778(8) 0.0250(4) Uani 1 1 d . . .
H21A H 0.3966 1.4748 0.5528 0.030 Uiso 1 1 calc R . .
H21B H 0.4067 1.2608 0.5463 0.030 Uiso 1 1 calc R . .
C22 C 0.31251(15) 1.3333(3) 0.60007(9) 0.0329(5) Uani 1 1 d . . .
C23 C 0.2799(2) 1.3111(4) 0.64299(11) 0.0582(7) Uani 1 1 d . . .
H23 H 0.2533 1.2931 0.6780 0.070 Uiso 1 1 calc R . .
N30 N 0.14962(13) 0.9237(2) 0.57313(7) 0.0257(4) Uani 1 1 d D . .
H30 H 0.1480(16) 1.020(2) 0.5839(9) 0.031 Uiso 1 1 d D . .
C31 C 0.14568(16) 0.7855(3) 0.61772(8) 0.0341(5) Uani 1 1 d . . .
H31A H 0.1606 0.6659 0.6020 0.041 Uiso 1 1 calc R . .
H31B H 0.0759 0.7810 0.6262 0.041 Uiso 1 1 calc R . .
C32 C 0.21918(17) 0.8222(3) 0.67276(9) 0.0403(5) Uani 1 1 d . . .
C33 C 0.2802(2) 0.8590(4) 0.71548(11) 0.0647(8) Uani 1 1 d . . .
H33 H 0.3297 0.8889 0.7501 0.078 Uiso 1 1 calc R . .
N40 N 0.39396(12) 0.7384(2) 0.42754(7) 0.0226(3) Uani 1 1 d D . .
H40 H 0.4032(15) 0.6348(19) 0.4325(9) 0.027 Uiso 1 1 d D . .
C41 C 0.37396(14) 0.7885(3) 0.36496(8) 0.0274(4) Uani 1 1 d . . .
H41A H 0.4325 0.7489 0.3476 0.033 Uiso 1 1 calc R . .
H41B H 0.3699 0.9220 0.3619 0.033 Uiso 1 1 calc R . .
C42 C 0.27966(15) 0.7110(3) 0.32952(8) 0.0295(4) Uani 1 1 d . . .
C43 C 0.20469(17) 0.6455(3) 0.30168(9) 0.0409(5) Uani 1 1 d . . .
H43 H 0.1442 0.5926 0.2792 0.049 Uiso 1 1 calc R . .
N50 N 0.19779(12) 1.2719(2) 0.38885(7) 0.0253(3) Uani 1 1 d D . .
H50 H 0.2341(14) 1.343(2) 0.3799(9) 0.030 Uiso 1 1 d D . .
C51 C 0.15260(16) 1.1537(3) 0.33935(8) 0.0328(5) Uani 1 1 d . . .
H51A H 0.2068 1.1157 0.3182 0.039 Uiso 1 1 calc R . .
H51B H 0.1259 1.0435 0.3555 0.039 Uiso 1 1 calc R . .
C52 C 0.06980(16) 1.2388(3) 0.29678(8) 0.0333(5) Uani 1 1 d . . .
C53 C 0.00267(17) 1.2989(4) 0.26116(9) 0.0492(6) Uani 1 1 d . . .
H53 H -0.0518 1.3477 0.2323 0.059 Uiso 1 1 calc R . .
N60 N 0.04995(11) 0.7586(2) 0.48255(7) 0.0248(3) Uani 1 1 d D . .
H60 H 0.0045(13) 0.795(3) 0.4927(9) 0.030 Uiso 1 1 d D . .
C61 C 0.02976(15) 0.6493(3) 0.42871(9) 0.0337(5) Uani 1 1 d . . .
H61A H -0.0211 0.5554 0.4331 0.040 Uiso 1 1 calc R . .
H61B H 0.0937 0.5864 0.4252 0.040 Uiso 1 1 calc R . .
C62 C -0.00835(14) 0.7494(3) 0.37290(9) 0.0319(5) Uani 1 1 d . . .
C63 C -0.03725(17) 0.8287(3) 0.32849(10) 0.0430(5) Uani 1 1 d . . .
H63 H -0.0607 0.8931 0.2925 0.052 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 N1 P2 125.39(9) . . ?
N1 P1 N3 115.33(7) . . ?
N1 P1 N40 105.83(8) . . ?
N3 P1 N40 114.75(8) . . ?
N1 P1 N10 114.62(8) . . ?
N3 P1 N10 106.82(7) . . ?
N40 P1 N10 98.43(8) . . ?
P2 N2 P3 123.34(9) . . ?
N2 P2 N1 114.41(7) . . ?
N2 P2 N20 117.44(8) . . ?
N1 P2 N20 104.75(8) . . ?
N2 P2 N50 105.76(8) . . ?
N1 P2 N50 115.21(8) . . ?
N20 P2 N50 98.55(8) . . ?
P1 N3 P3 122.21(9) . . ?
N3 P3 N2 115.49(7) . . ?
N3 P3 N30 113.97(8) . . ?
N2 P3 N30 104.63(8) . . ?
N3 P3 N60 104.84(8) . . ?
N2 P3 N60 115.67(8) . . ?
N30 P3 N60 101.65(8) . . ?
C11 N10 P1 120.22(12) . . ?
N10 C11 C12 111.29(15) . . ?
C13 C12 C11 179.3(2) . . ?
C21 N20 P2 121.88(12) . . ?
N20 C21 C22 115.47(16) . . ?
C23 C22 C21 177.7(2) . . ?
C31 N30 P3 125.57(13) . . ?
N30 C31 C32 111.38(17) . . ?
C33 C32 C31 176.5(3) . . ?
C41 N40 P1 124.25(13) . . ?
N40 C41 C42 114.36(16) . . ?
C43 C42 C41 178.6(2) . . ?
C51 N50 P2 118.94(12) . . ?
C52 C51 N50 113.53(17) . . ?
C53 C52 C51 176.6(2) . . ?
C61 N60 P3 124.25(13) . . ?
N60 C61 C62 115.49(16) . . ?
C63 C62 C61 179.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 P1 1.5970(14) . ?
N1 P2 1.6014(14) . ?
P1 N3 1.5970(14) . ?
P1 N40 1.6483(16) . ?
P1 N10 1.6552(15) . ?
N2 P2 1.6003(15) . ?
N2 P3 1.6046(14) . ?
P2 N20 1.6416(16) . ?
P2 N50 1.6541(15) . ?
N3 P3 1.5971(14) . ?
P3 N30 1.6354(16) . ?
P3 N60 1.6420(16) . ?
N10 C11 1.461(2) . ?
C11 C12 1.464(2) . ?
C12 C13 1.176(3) . ?
N20 C21 1.454(2) . ?
C21 C22 1.460(3) . ?
C22 C23 1.166(3) . ?
N30 C31 1.454(2) . ?
C31 C32 1.459(3) . ?
C32 C33 1.173(3) . ?
N40 C41 1.454(2) . ?
C41 C42 1.469(3) . ?
C42 C43 1.177(3) . ?
N50 C51 1.462(2) . ?
C51 C52 1.461(3) . ?
C52 C53 1.171(3) . ?
N60 C61 1.454(2) . ?
C61 C62 1.477(3) . ?
C62 C63 1.171(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H10 N1 0.779(14) 2.331(14) 3.099(2) 168.8(19) 3_676
N20 H20 N3 0.766(14) 2.307(17) 2.982(2) 148(2) 1_565
N60 H60 N2 0.743(14) 2.465(14) 3.208(2) 180(3) 3_576
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21146348
