#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500314.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_4500314
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Senapati, Tapas'
'Dey, Atanu'
'Hossain, Sakiat'
'Gopal, Kandasamy'
_publ_section_title
;
 Carbophosphazene-Based Multisite Coordination Ligands: Metalation Studies
 on the Pyridyloxy Carbophosphazene, [NC(NMe2)]2[NP(p-OC5H4N)2]
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1512
_journal_paper_doi               10.1021/cg1014169
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C26 H30 Cd N11 O8 P, C H Cl3'
_chemical_formula_sum            'C27 H31 Cd Cl3 N11 O8 P'
_chemical_formula_weight         887.36
_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                116.842(5)
_cell_angle_beta                 97.929(5)
_cell_angle_gamma                94.084(5)
_cell_formula_units_Z            2
_cell_length_a                   9.413(5)
_cell_length_b                   14.990(5)
_cell_length_c                   15.112(5)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      2.44
_cell_volume                     1862.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9588
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.604593
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .06
_refine_diff_density_max         2.958
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0772
_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)+(0.1615P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2309
_reflns_number_gt                4991
_reflns_number_total             6427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014169_si_002.cif
_cod_data_source_block           Compound_3
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27 H31 Cd Cl3 N11 O8 P '
_cod_database_code               4500314
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
C1 C 0.4918(8) 0.2770(6) -0.0097(6) 0.0547(18) Uani 1 1 d .
C2 C 0.6054(9) 0.4418(6) 0.0991(6) 0.0553(19) Uani 1 1 d .
C3 C 0.2235(10) 0.2514(9) -0.0451(10) 0.099(3) Uani 1 1 d .
H3A H 0.1505 0.1961 -0.0595 0.148 Uiso 1 1 calc R
H3B H 0.1972 0.2791 -0.0902 0.148 Uiso 1 1 calc R
H3C H 0.2312 0.3027 0.0234 0.148 Uiso 1 1 calc R
C4 C 0.3542(12) 0.1086(7) -0.1270(8) 0.090(3) Uani 1 1 d .
H4A H 0.3949 0.1007 -0.1845 0.135 Uiso 1 1 calc R
H4B H 0.2548 0.0766 -0.1490 0.135 Uiso 1 1 calc R
H4C H 0.4082 0.0779 -0.0924 0.135 Uiso 1 1 calc R
C5 C 0.4390(12) 0.5648(9) 0.1605(9) 0.102(4) Uani 1 1 d .
H5A H 0.4253 0.6100 0.1320 0.153 Uiso 1 1 calc R
H5B H 0.4290 0.5979 0.2300 0.153 Uiso 1 1 calc R
H5C H 0.3675 0.5053 0.1238 0.153 Uiso 1 1 calc R
C6 C 0.7088(14) 0.6178(8) 0.2140(9) 0.104(4) Uani 1 1 d .
H6A H 0.7930 0.6021 0.1837 0.155 Uiso 1 1 calc R
H6B H 0.7297 0.6259 0.2814 0.155 Uiso 1 1 calc R
H6C H 0.6830 0.6795 0.2162 0.155 Uiso 1 1 calc R
C7 C 0.8218(8) 0.2667(5) 0.1800(5) 0.0450(15) Uani 1 1 d .
C8 C 0.7566(10) 0.1784(6) 0.1720(6) 0.067(2) Uani 1 1 d .
H8 H 0.7300 0.1214 0.1091 0.081 Uiso 1 1 calc R
C9 C 0.7304(10) 0.1742(6) 0.2570(5) 0.060(2) Uani 1 1 d .
H9 H 0.6840 0.1142 0.2507 0.073 Uiso 1 1 calc R
C10 C 0.8305(8) 0.3399(5) 0.3558(5) 0.0489(17) Uani 1 1 d .
H10 H 0.8557 0.3961 0.4193 0.059 Uiso 1 1 calc R
C11 C 0.8583(9) 0.3498(6) 0.2730(5) 0.0547(18) Uani 1 1 d .
H11 H 0.9007 0.4114 0.2803 0.066 Uiso 1 1 calc R
C12 C 0.7179(9) 0.1918(6) 0.6903(5) 0.0515(17) Uani 1 1 d .
H12 H 0.6541 0.1363 0.6398 0.062 Uiso 1 1 calc R
C13 C 0.7452(8) 0.2012(6) 0.7877(5) 0.0511(17) Uani 1 1 d .
H13 H 0.7028 0.1522 0.8017 0.061 Uiso 1 1 calc R
C14 C 0.8354(8) 0.2840(5) 0.8611(5) 0.0442(16) Uani 1 1 d .
C15 C 0.9008(8) 0.3550(6) 0.8389(5) 0.0521(17) Uani 1 1 d .
H15 H 0.9637 0.4118 0.8884 0.062 Uiso 1 1 calc R
C16 C 0.8692(8) 0.3385(6) 0.7412(5) 0.0499(17) Uani 1 1 d .
H16 H 0.9133 0.3859 0.7258 0.060 Uiso 1 1 calc R
C17 C 0.5155(9) 0.4019(6) 0.5699(7) 0.062(2) Uani 1 1 d .
H17 H 0.4498 0.3422 0.5380 0.075 Uiso 1 1 calc R
C18 C 0.4615(10) 0.4875(7) 0.6152(8) 0.079(3) Uani 1 1 d .
H18 H 0.3633 0.4878 0.6174 0.095 Uiso 1 1 calc R
C19 C 0.5617(14) 0.5785(9) 0.6601(12) 0.109(4) Uani 1 1 d .
H19 H 0.5309 0.6409 0.6933 0.131 Uiso 1 1 calc R
C20 C 0.7008(13) 0.5728(7) 0.6537(9) 0.098(4) Uani 1 1 d .
H20 H 0.7674 0.6316 0.6797 0.118 Uiso 1 1 calc R
C21 C 0.7457(10) 0.4798(6) 0.6085(7) 0.069(2) Uani 1 1 d .
H21 H 0.8440 0.4770 0.6078 0.083 Uiso 1 1 calc R
C22 C 0.7337(8) -0.0041(5) 0.4298(6) 0.0532(18) Uani 1 1 d .
H22 H 0.6476 0.0036 0.4543 0.064 Uiso 1 1 calc R
C23 C 0.7799(10) -0.0947(6) 0.3994(6) 0.063(2) Uani 1 1 d .
H23 H 0.7273 -0.1477 0.4027 0.075 Uiso 1 1 calc R
C24 C 0.9081(11) -0.1060(7) 0.3632(7) 0.071(2) Uani 1 1 d .
H24 H 0.9442 -0.1670 0.3430 0.085 Uiso 1 1 calc R
C25 C 0.9807(9) -0.0289(6) 0.3573(7) 0.066(2) Uani 1 1 d .
H25 H 1.0655 -0.0359 0.3312 0.079 Uiso 1 1 calc R
C26 C 0.9243(9) 0.0625(6) 0.3916(6) 0.0566(19) Uani 1 1 d .
H26 H 0.9752 0.1166 0.3893 0.068 Uiso 1 1 calc R
C27 C 0.2267(13) 0.0772(8) 0.1721(8) 0.091(3) Uani 1 1 d .
H27 H 0.2857 0.0721 0.2278 0.109 Uiso 1 1 calc R
N1 N 0.7407(7) 0.4205(5) 0.0958(5) 0.0568(16) Uani 1 1 d .
N2 N 0.6110(7) 0.2347(5) -0.0247(5) 0.0538(15) Uani 1 1 d .
N3 N 0.4807(7) 0.3766(5) 0.0505(5) 0.0588(16) Uani 1 1 d .
N4 N 0.5878(9) 0.5355(6) 0.1539(7) 0.078(2) Uani 1 1 d .
N5 N 0.3612(8) 0.2156(6) -0.0589(6) 0.079(2) Uani 1 1 d .
N6 N 0.7698(6) 0.2541(4) 0.3492(4) 0.0465(13) Uani 1 1 d .
N7 N 0.7801(7) 0.2597(4) 0.6668(4) 0.0464(13) Uani 1 1 d .
N8 N 0.6534(6) 0.3935(4) 0.5658(4) 0.0467(13) Uani 1 1 d .
N9 N 0.8031(6) 0.0756(4) 0.4271(4) 0.0445(13) Uani 1 1 d .
N10 N 0.4387(7) 0.1163(5) 0.4128(5) 0.0614(17) Uani 1 1 d .
N11 N 1.0842(7) 0.3370(5) 0.5321(5) 0.0578(16) Uani 1 1 d .
O1 O 0.8597(5) 0.2690(4) 0.0962(4) 0.0568(13) Uani 1 1 d .
O2 O 0.8705(5) 0.2960(4) 0.9580(4) 0.0585(13) Uani 1 1 d .
O3 O 0.9846(6) 0.3006(6) 0.5546(5) 0.086(2) Uani 1 1 d .
O4 O 1.1678(11) 0.2869(7) 0.4894(9) 0.157(5) Uani 1 1 d .
O5 O 1.0941(9) 0.4277(6) 0.5529(8) 0.120(3) Uani 1 1 d .
O6 O 0.4923(8) 0.1553(6) 0.3646(5) 0.106(3) Uani 1 1 d .
O7 O 0.3338(7) 0.0527(6) 0.3773(5) 0.094(2) Uani 1 1 d .
O8 O 0.5009(6) 0.1493(4) 0.5024(4) 0.0639(14) Uani 1 1 d .
P1 P 0.7590(2) 0.30846(16) 0.03159(13) 0.0473(5) Uani 1 1 d .
Cl1 Cl 0.3422(8) 0.1162(8) 0.1127(5) 0.297(5) Uani 1 1 d .
Cl2 Cl 0.1298(10) 0.1594(5) 0.2173(10) 0.344(6) Uani 1 1 d .
Cl3 Cl 0.1212(10) -0.0367(4) 0.0957(4) 0.225(4) Uani 1 1 d .
Cd1 Cd 0.73230(5) 0.23735(3) 0.49523(3) 0.0418(2) Uani 1 1 d .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N2 C1 N5 117.5(7) . .
N2 C1 N3 128.2(7) . .
N5 C1 N3 114.3(7) . .
N4 C2 N1 118.3(8) . .
N4 C2 N3 114.5(8) . .
N1 C2 N3 127.2(7) . .
C8 C7 C11 119.2(6) . .
C8 C7 O1 119.7(6) . .
C11 C7 O1 120.9(6) . .
C7 C8 C9 119.5(7) . .
N6 C9 C8 122.0(7) . .
N6 C10 C11 123.2(6) . .
C7 C11 C10 118.1(7) . .
N7 C12 C13 122.7(7) . .
C14 C13 C12 117.9(7) . .
C13 C14 O2 120.7(6) . .
C13 C14 C15 120.6(6) . .
O2 C14 C15 118.6(6) . .
C16 C15 C14 117.3(7) . .
N7 C16 C15 124.7(7) . .
N8 C17 C18 126.3(8) . .
C17 C18 C19 116.5(9) . .
C20 C19 C18 118.7(10) . .
C19 C20 C21 119.9(10) . .
N8 C21 C20 122.3(9) . .
N9 C22 C23 124.6(7) . .
C22 C23 C24 117.7(7) . .
C25 C24 C23 120.0(8) . .
C24 C25 C26 117.8(8) . .
N9 C26 C25 123.4(7) . .
Cl2 C27 Cl3 109.9(9) . .
Cl2 C27 Cl1 108.3(9) . .
Cl3 C27 Cl1 114.2(7) . .
C2 N1 P1 117.4(5) . .
C1 N2 P1 115.8(5) . .
C2 N3 C1 117.4(6) . .
C2 N4 C6 123.3(8) . .
C2 N4 C5 121.1(8) . .
C6 N4 C5 115.6(9) . .
C1 N5 C3 122.9(8) . .
C1 N5 C4 121.2(8) . .
C3 N5 C4 115.9(8) . .
C10 N6 C9 117.9(6) . .
C10 N6 Cd1 122.3(4) . .
C9 N6 Cd1 119.8(5) . .
C16 N7 C12 116.9(6) . .
C16 N7 Cd1 122.0(5) . .
C12 N7 Cd1 121.1(5) . .
C17 N8 C21 116.3(7) . .
C17 N8 Cd1 121.9(5) . .
C21 N8 Cd1 121.7(5) . .
C26 N9 C22 116.4(6) . .
C26 N9 Cd1 119.5(5) . .
C22 N9 Cd1 123.8(5) . .
O7 N10 O8 121.1(7) . .
O7 N10 O6 123.3(7) . .
O8 N10 O6 115.5(7) . .
O4 N11 O3 120.7(9) . .
O4 N11 O5 120.6(9) . .
O3 N11 O5 118.6(8) . .
C7 O1 P1 121.3(4) . .
C14 O2 P1 125.4(4) . 1_556
N11 O3 Cd1 139.6(6) . .
N10 O6 Cd1 94.5(5) . .
N10 O8 Cd1 98.7(4) . .
N1 P1 N2 113.9(4) . .
N1 P1 O2 112.4(3) . 1_554
N2 P1 O2 112.5(3) . 1_554
N1 P1 O1 111.7(3) . .
N2 P1 O1 111.5(3) . .
O2 P1 O1 93.0(3) 1_554 .
N8 Cd1 N9 176.95(18) . .
N8 Cd1 O3 96.2(2) . .
N9 Cd1 O3 85.9(2) . .
N8 Cd1 N6 91.4(2) . .
N9 Cd1 N6 91.0(2) . .
O3 Cd1 N6 84.5(2) . .
N8 Cd1 N7 85.4(2) . .
N9 Cd1 N7 93.02(19) . .
O3 Cd1 N7 75.2(2) . .
N6 Cd1 N7 158.9(2) . .
N8 Cd1 O8 92.08(19) . .
N9 Cd1 O8 85.06(19) . .
O3 Cd1 O8 151.3(2) . .
N6 Cd1 O8 122.83(19) . .
N7 Cd1 O8 78.14(19) . .
N8 Cd1 O6 91.8(3) . .
N9 Cd1 O6 87.1(3) . .
O3 Cd1 O6 157.1(2) . .
N6 Cd1 O6 73.8(2) . .
N7 Cd1 O6 127.0(2) . .
O8 Cd1 O6 49.02(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.325(10) .
C1 N5 1.371(10) .
C1 N3 1.375(10) .
C2 N4 1.306(11) .
C2 N1 1.336(10) .
C2 N3 1.350(10) .
C3 N5 1.443(12) .
C4 N5 1.453(12) .
C5 N4 1.501(12) .
C6 N4 1.466(13) .
C7 C8 1.365(11) .
C7 C11 1.367(10) .
C7 O1 1.377(8) .
C8 C9 1.370(10) .
C9 N6 1.342(9) .
C10 N6 1.324(8) .
C10 C11 1.383(9) .
C12 N7 1.343(9) .
C12 C13 1.398(9) .
C13 C14 1.356(10) .
C14 O2 1.381(7) .
C14 C15 1.383(10) .
C15 C16 1.366(9) .
C16 N7 1.327(9) .
C17 N8 1.320(10) .
C17 C18 1.330(12) .
C18 C19 1.419(15) .
C19 C20 1.331(16) .
C20 C21 1.376(13) .
C21 N8 1.332(10) .
C22 N9 1.340(9) .
C22 C23 1.349(11) .
C23 C24 1.383(12) .
C24 C25 1.346(13) .
C25 C26 1.401(11) .
C26 N9 1.316(10) .
C27 Cl2 1.546(12) .
C27 Cl3 1.701(13) .
C27 Cl1 1.727(13) .
N1 P1 1.552(7) .
N2 P1 1.579(6) .
N6 Cd1 2.400(5) .
N7 Cd1 2.431(5) .
N8 Cd1 2.320(6) .
N9 Cd1 2.356(6) .
N10 O7 1.196(8) .
N10 O8 1.247(8) .
N10 O6 1.253(9) .
N11 O4 1.177(10) .
N11 O3 1.216(8) .
N11 O5 1.241(9) .
O1 P1 1.596(5) .
O2 P1 1.592(5) 1_556
O3 Cd1 2.380(6) .
O6 Cd1 2.588(7) .
O8 Cd1 2.506(6) .
P1 O2 1.592(5) 1_554
