#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/26/7012602.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_7012602
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            'C42 H48 N9 P3'
_chemical_formula_weight         771.80
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.054(11)
_cell_angle_beta                 91.593(11)
_cell_angle_gamma                107.718(7)
_cell_formula_units_Z            2
_cell_length_a                   7.224(4)
_cell_length_b                   10.017(6)
_cell_length_c                   28.331(15)
_cell_measurement_temperature    150(2)
_cell_volume                     1952.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1017
_diffrn_reflns_av_sigmaI/netI    0.1717
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7889
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1101P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                2525
_reflns_number_total             5004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212308h.txt
_cod_data_source_block           P8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1952.1(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.6789(8) 0.3936(6) 0.2202(2) 0.0252(15) Uani 1 1 d . . .
P1 P 0.8536(3) 0.4937(2) 0.25184(7) 0.0232(5) Uani 1 1 d . . .
N2 N 0.4297(8) 0.5392(6) 0.24261(19) 0.0241(15) Uani 1 1 d . . .
P2 P 0.4695(3) 0.4145(2) 0.21313(7) 0.0233(5) Uani 1 1 d . . .
N3 N 0.7931(8) 0.6065(6) 0.28253(19) 0.0232(15) Uani 1 1 d . . .
P3 P 0.5869(3) 0.6328(2) 0.28015(7) 0.0240(5) Uani 1 1 d . . .
N10 N 0.9666(8) 0.4083(6) 0.28768(19) 0.0263(15) Uani 1 1 d . . .
H10 H 1.0776 0.4020 0.2775 0.032 Uiso 1 1 calc R . .
C11 C 0.9104(11) 0.3440(8) 0.3323(2) 0.0258(19) Uani 1 1 d . . .
C12 C 0.8598(12) 0.4205(8) 0.3691(3) 0.035(2) Uani 1 1 d . . .
H12 H 0.8578 0.5139 0.3641 0.042 Uiso 1 1 calc R . .
C13 C 0.8129(12) 0.3570(9) 0.4127(3) 0.037(2) Uani 1 1 d . . .
H13 H 0.7770 0.4085 0.4371 0.044 Uiso 1 1 calc R . .
C14 C 0.8162(12) 0.2226(9) 0.4220(3) 0.039(2) Uani 1 1 d . . .
C15 C 0.8726(12) 0.1494(9) 0.3847(3) 0.037(2) Uani 1 1 d . . .
H15 H 0.8791 0.0572 0.3897 0.044 Uiso 1 1 calc R . .
C16 C 0.9176(11) 0.2111(8) 0.3415(3) 0.033(2) Uani 1 1 d . . .
H16 H 0.9550 0.1601 0.3172 0.040 Uiso 1 1 calc R . .
C17 C 0.7576(14) 0.1488(9) 0.4681(3) 0.052(3) Uani 1 1 d . . .
H17A H 0.8055 0.2153 0.4943 0.078 Uiso 1 1 calc R . .
H17B H 0.8135 0.0715 0.4711 0.078 Uiso 1 1 calc R . .
H17C H 0.6155 0.1118 0.4687 0.078 Uiso 1 1 calc R . .
N20 N 0.3086(10) 0.2636(6) 0.2223(2) 0.0330(17) Uani 1 1 d . . .
H20 H 0.2109 0.2387 0.2015 0.040 Uiso 1 1 calc R . .
C21 C 0.3044(10) 0.1678(8) 0.2587(2) 0.0206(18) Uani 1 1 d . . .
C22 C 0.3981(11) 0.2179(8) 0.3030(3) 0.029(2) Uani 1 1 d . . .
H22 H 0.4680 0.3142 0.3075 0.034 Uiso 1 1 calc R . .
C23 C 0.3857(11) 0.1246(8) 0.3391(3) 0.030(2) Uani 1 1 d . . .
H23 H 0.4514 0.1591 0.3682 0.036 Uiso 1 1 calc R . .
C24 C 0.2844(11) -0.0154(8) 0.3357(3) 0.031(2) Uani 1 1 d . . .
C25 C 0.1903(11) -0.0623(8) 0.2925(3) 0.033(2) Uani 1 1 d . . .
H25 H 0.1186 -0.1585 0.2884 0.039 Uiso 1 1 calc R . .
C26 C 0.1998(11) 0.0281(8) 0.2559(3) 0.031(2) Uani 1 1 d . . .
H26 H 0.1309 -0.0073 0.2272 0.038 Uiso 1 1 calc R . .
C27 C 0.2753(13) -0.1126(9) 0.3761(3) 0.048(2) Uani 1 1 d . . .
H27A H 0.4062 -0.0970 0.3899 0.072 Uiso 1 1 calc R . .
H27B H 0.2236 -0.2097 0.3648 0.072 Uiso 1 1 calc R . .
H27C H 0.1903 -0.0948 0.4001 0.072 Uiso 1 1 calc R . .
N30 N 0.4730(9) 0.6015(6) 0.3308(2) 0.0313(16) Uani 1 1 d . . .
H30 H 0.3505 0.5498 0.3279 0.038 Uiso 1 1 calc R . .
C31 C 0.5369(11) 0.6429(8) 0.3785(3) 0.0274(19) Uani 1 1 d . . .
C32 C 0.4112(12) 0.5836(8) 0.4139(3) 0.034(2) Uani 1 1 d . . .
H32 H 0.2888 0.5168 0.4065 0.040 Uiso 1 1 calc R . .
C33 C 0.4664(12) 0.6231(9) 0.4609(3) 0.038(2) Uani 1 1 d . . .
H33 H 0.3781 0.5857 0.4852 0.045 Uiso 1 1 calc R . .
C34 C 0.6456(12) 0.7150(9) 0.4724(3) 0.039(2) Uani 1 1 d . . .
C35 C 0.7706(11) 0.7713(8) 0.4359(3) 0.032(2) Uani 1 1 d . . .
H35 H 0.8947 0.8358 0.4434 0.038 Uiso 1 1 calc R . .
C36 C 0.7180(11) 0.7355(8) 0.3890(3) 0.030(2) Uani 1 1 d . . .
H36 H 0.8053 0.7740 0.3645 0.036 Uiso 1 1 calc R . .
C37 C 0.7051(13) 0.7587(10) 0.5241(3) 0.048(2) Uani 1 1 d . . .
H37A H 0.5944 0.7181 0.5443 0.073 Uiso 1 1 calc R . .
H37B H 0.7449 0.8611 0.5269 0.073 Uiso 1 1 calc R . .
H37C H 0.8137 0.7248 0.5340 0.073 Uiso 1 1 calc R . .
N40 N 1.0411(9) 0.5594(6) 0.2177(2) 0.0294(16) Uani 1 1 d . . .
H40 H 1.1537 0.5648 0.2316 0.035 Uiso 1 1 calc R . .
C41 C 1.0581(11) 0.6091(8) 0.1704(2) 0.0255(19) Uani 1 1 d . . .
C42 C 1.2063(11) 0.7229(8) 0.1585(3) 0.030(2) Uani 1 1 d . . .
H42 H 1.2923 0.7733 0.1829 0.037 Uiso 1 1 calc R . .
C43 C 1.2380(12) 0.7688(9) 0.1130(3) 0.038(2) Uani 1 1 d . . .
H43 H 1.3463 0.8474 0.1063 0.045 Uiso 1 1 calc R . .
C44 C 1.1075(12) 0.6979(9) 0.0755(3) 0.037(2) Uani 1 1 d . . .
C45 C 0.9543(11) 0.5857(8) 0.0879(3) 0.034(2) Uani 1 1 d . . .
H45 H 0.8640 0.5384 0.0638 0.040 Uiso 1 1 calc R . .
C46 C 0.9239(11) 0.5370(8) 0.1341(3) 0.032(2) Uani 1 1 d . . .
H46 H 0.8167 0.4580 0.1412 0.039 Uiso 1 1 calc R . .
C47 C 1.1410(13) 0.7455(10) 0.0250(3) 0.058(3) Uani 1 1 d . . .
H47A H 1.0270 0.6963 0.0052 0.087 Uiso 1 1 calc R . .
H47B H 1.2557 0.7242 0.0135 0.087 Uiso 1 1 calc R . .
H47C H 1.1618 0.8467 0.0234 0.087 Uiso 1 1 calc R . .
N50 N 0.4193(9) 0.4505(6) 0.15787(19) 0.0276(16) Uani 1 1 d . . .
H50 H 0.3935 0.5304 0.1545 0.033 Uiso 1 1 calc R . .
C51 C 0.4109(11) 0.3740(8) 0.1151(3) 0.0261(19) Uani 1 1 d . . .
C52 C 0.3673(11) 0.4329(8) 0.0739(3) 0.032(2) Uani 1 1 d . . .
H52 H 0.3513 0.5235 0.0746 0.039 Uiso 1 1 calc R . .
C53 C 0.3467(11) 0.3602(8) 0.0313(3) 0.035(2) Uani 1 1 d . . .
H53 H 0.3140 0.4012 0.0033 0.042 Uiso 1 1 calc R . .
C54 C 0.3732(11) 0.2281(8) 0.0288(3) 0.031(2) Uani 1 1 d . . .
C55 C 0.4255(12) 0.1714(9) 0.0699(3) 0.037(2) Uani 1 1 d . . .
H55 H 0.4477 0.0827 0.0689 0.045 Uiso 1 1 calc R . .
C56 C 0.4459(11) 0.2457(8) 0.1134(3) 0.034(2) Uani 1 1 d . . .
H56 H 0.4836 0.2074 0.1413 0.041 Uiso 1 1 calc R . .
C57 C 0.3334(13) 0.1448(9) -0.0177(3) 0.047(2) Uani 1 1 d . . .
H57A H 0.1928 0.1069 -0.0237 0.070 Uiso 1 1 calc R . .
H57B H 0.3900 0.0675 -0.0156 0.070 Uiso 1 1 calc R . .
H57C H 0.3920 0.2066 -0.0436 0.070 Uiso 1 1 calc R . .
N60 N 0.6169(8) 0.7983(6) 0.2710(2) 0.0279(16) Uani 1 1 d . . .
H60 H 0.5812 0.8422 0.2943 0.033 Uiso 1 1 calc R . .
C61 C 0.6901(10) 0.8820(7) 0.2324(2) 0.0196(17) Uani 1 1 d U . .
C62 C 0.7033(10) 1.0206(8) 0.2284(3) 0.0241(18) Uani 1 1 d . . .
H62 H 0.6596 1.0635 0.2540 0.029 Uiso 1 1 calc R . .
C63 C 0.7740(10) 1.1010(8) 0.1908(3) 0.0266(19) Uani 1 1 d . . .
H63 H 0.7808 1.1972 0.1908 0.032 Uiso 1 1 calc R . .
C64 C 0.8384(10) 1.0417(8) 0.1510(3) 0.0264(19) Uani 1 1 d . . .
C65 C 0.8261(10) 0.9029(8) 0.1542(3) 0.0264(19) Uani 1 1 d . . .
H65 H 0.8701 0.8606 0.1286 0.032 Uiso 1 1 calc R . .
C66 C 0.7540(11) 0.8217(8) 0.1923(3) 0.0270(19) Uani 1 1 d . . .
H66 H 0.7461 0.7253 0.1922 0.032 Uiso 1 1 calc R . .
C67 C 0.9156(12) 1.1315(8) 0.1095(3) 0.040(2) Uani 1 1 d . . .
H67A H 1.0183 1.1008 0.0954 0.059 Uiso 1 1 calc R . .
H67B H 0.9689 1.2294 0.1199 0.059 Uiso 1 1 calc R . .
H67C H 0.8102 1.1230 0.0861 0.059 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
P2 N1 P1 124.7(4) . . ?
N3 P1 N1 114.0(3) . . ?
N3 P1 N40 114.9(3) . . ?
N1 P1 N40 108.4(3) . . ?
N3 P1 N10 108.4(3) . . ?
N1 P1 N10 114.3(3) . . ?
N40 P1 N10 95.6(3) . . ?
P2 N2 P3 121.9(4) . . ?
N1 P2 N2 116.8(3) . . ?
N1 P2 N20 107.3(3) . . ?
N2 P2 N20 112.5(3) . . ?
N1 P2 N50 113.6(3) . . ?
N2 P2 N50 102.7(3) . . ?
N20 P2 N50 103.2(3) . . ?
P3 N3 P1 125.5(4) . . ?
N3 P3 N2 116.4(3) . . ?
N3 P3 N60 109.3(3) . . ?
N2 P3 N60 109.9(3) . . ?
N3 P3 N30 113.0(3) . . ?
N2 P3 N30 103.5(3) . . ?
N60 P3 N30 103.9(3) . . ?
C11 N10 P1 130.0(5) . . ?
C16 C11 C12 118.6(7) . . ?
C16 C11 N10 121.1(7) . . ?
C12 C11 N10 120.2(7) . . ?
C13 C12 C11 119.0(7) . . ?
C14 C13 C12 122.9(8) . . ?
C13 C14 C15 116.8(7) . . ?
C13 C14 C17 124.1(8) . . ?
C15 C14 C17 119.0(7) . . ?
C16 C15 C14 120.5(8) . . ?
C11 C16 C15 122.2(8) . . ?
C21 N20 P2 128.8(6) . . ?
C26 C21 N20 123.8(7) . . ?
C26 C21 C22 116.7(7) . . ?
N20 C21 C22 119.3(6) . . ?
C23 C22 C21 118.9(7) . . ?
C22 C23 C24 124.0(8) . . ?
C23 C24 C25 116.4(7) . . ?
C23 C24 C27 122.0(8) . . ?
C25 C24 C27 121.6(7) . . ?
C26 C25 C24 120.9(7) . . ?
C25 C26 C21 123.0(8) . . ?
C31 N30 P3 132.0(5) . . ?
C36 C31 C32 120.9(7) . . ?
C36 C31 N30 121.7(7) . . ?
C32 C31 N30 117.3(6) . . ?
C31 C32 C33 119.1(7) . . ?
C34 C33 C32 121.3(7) . . ?
C33 C34 C35 118.2(7) . . ?
C33 C34 C37 121.0(7) . . ?
C35 C34 C37 120.8(7) . . ?
C36 C35 C34 121.6(7) . . ?
C31 C36 C35 118.8(7) . . ?
C41 N40 P1 133.3(5) . . ?
C42 C41 N40 120.7(7) . . ?
C42 C41 C46 118.5(6) . . ?
N40 C41 C46 120.7(7) . . ?
C41 C42 C43 123.1(8) . . ?
C42 C43 C44 119.9(8) . . ?
C45 C44 C43 116.7(7) . . ?
C45 C44 C47 122.4(8) . . ?
C43 C44 C47 120.8(7) . . ?
C44 C45 C46 123.4(8) . . ?
C45 C46 C41 118.3(7) . . ?
C51 N50 P2 130.9(5) . . ?
C52 C51 C56 119.5(7) . . ?
C52 C51 N50 117.5(7) . . ?
C56 C51 N50 123.0(7) . . ?
C51 C52 C53 120.3(7) . . ?
C52 C53 C54 121.3(7) . . ?
C55 C54 C53 118.5(7) . . ?
C55 C54 C57 121.1(7) . . ?
C53 C54 C57 120.3(7) . . ?
C54 C55 C56 120.1(8) . . ?
C51 C56 C55 120.2(7) . . ?
C61 N60 P3 130.6(5) . . ?
C62 C61 N60 125.1(7) . . ?
C62 C61 C66 115.2(7) . . ?
N60 C61 C66 119.6(6) . . ?
C63 C62 C61 124.8(7) . . ?
C62 C63 C64 120.2(7) . . ?
C65 C64 C63 116.0(7) . . ?
C65 C64 C67 124.2(7) . . ?
C63 C64 C67 119.7(7) . . ?
C66 C65 C64 123.6(7) . . ?
C65 C66 C61 120.1(7) . . ?
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 P2 1.596(6) . ?
N1 P1 1.602(6) . ?
P1 N3 1.595(6) . ?
P1 N40 1.655(6) . ?
P1 N10 1.676(6) . ?
N2 P2 1.604(6) . ?
N2 P3 1.607(6) . ?
P2 N20 1.628(6) . ?
P2 N50 1.662(6) . ?
N3 P3 1.590(6) . ?
P3 N60 1.627(6) . ?
P3 N30 1.657(6) . ?
N10 C11 1.432(9) . ?
C11 C16 1.372(10) . ?
C11 C12 1.413(10) . ?
C12 C13 1.393(10) . ?
C13 C14 1.380(11) . ?
C14 C15 1.422(11) . ?
C14 C17 1.507(11) . ?
C15 C16 1.375(10) . ?
N20 C21 1.405(9) . ?
C21 C26 1.375(10) . ?
C21 C22 1.425(10) . ?
C22 C23 1.372(10) . ?
C23 C24 1.372(10) . ?
C24 C25 1.393(11) . ?
C24 C27 1.492(10) . ?
C25 C26 1.367(10) . ?
N30 C31 1.435(9) . ?
C31 C36 1.378(10) . ?
C31 C32 1.382(10) . ?
C32 C33 1.399(10) . ?
C33 C34 1.371(11) . ?
C34 C35 1.395(10) . ?
C34 C37 1.540(11) . ?
C35 C36 1.389(10) . ?
N40 C41 1.425(9) . ?
C41 C42 1.355(10) . ?
C41 C46 1.426(10) . ?
C42 C43 1.372(10) . ?
C43 C44 1.433(11) . ?
C44 C45 1.370(10) . ?
C44 C47 1.512(11) . ?
C45 C46 1.397(10) . ?
N50 C51 1.424(9) . ?
C51 C52 1.381(10) . ?
C51 C56 1.384(10) . ?
C52 C53 1.389(10) . ?
C53 C54 1.396(11) . ?
C54 C55 1.389(10) . ?
C54 C57 1.532(10) . ?
C55 C56 1.418(10) . ?
N60 C61 1.395(9) . ?
C61 C62 1.367(9) . ?
C61 C66 1.437(10) . ?
C62 C63 1.352(9) . ?
C63 C64 1.427(10) . ?
C64 C65 1.370(10) . ?
C64 C67 1.495(10) . ?
C65 C66 1.368(10) . ?
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
N40 H40 N2 0.88 2.10 2.942(8) 159.5 1_655
N10 H10 N2 0.88 2.71 3.481(8) 146.8 1_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 3489806
