#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500315.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_4500315
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         'C16 H20 Cl2 N7 O2 P Zn, C H4 O'
_chemical_formula_sum            'C17 H24 Cl2 N7 O3 P Zn'
_chemical_formula_weight         541.67
_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                66.833(5)
_cell_angle_beta                 68.149(5)
_cell_angle_gamma                88.919(6)
_cell_formula_units_Z            2
_cell_length_a                   9.507(3)
_cell_length_b                   11.992(4)
_cell_length_c                   12.418(4)
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.37
_cell_volume                     1194.5(7)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6392
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0501
_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)+(0.0870P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                3462
_reflns_number_total             4348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014169_si_002.cif
_cod_data_source_block           Compound_4
_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_cell_volume        1194.6(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4500315
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 0.4353(4) -0.2315(3) 0.6542(3) 0.0443(8) Uani 1 1 d .
C2 C 0.3157(4) -0.1055(3) 0.5286(3) 0.0397(8) Uani 1 1 d .
C3 C 0.5727(6) -0.3596(5) 0.7768(4) 0.0784(15) Uani 1 1 d .
H3A H 0.5515 -0.3160 0.8301 0.118 Uiso 1 1 calc R
H3B H 0.6742 -0.3808 0.7603 0.118 Uiso 1 1 calc R
H3C H 0.4997 -0.4331 0.8192 0.118 Uiso 1 1 calc R
C4 C 0.6908(5) -0.2663(5) 0.5400(5) 0.0795(15) Uani 1 1 d .
H4A H 0.6637 -0.3125 0.5008 0.119 Uiso 1 1 calc R
H4B H 0.7773 -0.2946 0.5594 0.119 Uiso 1 1 calc R
H4C H 0.7167 -0.1809 0.4825 0.119 Uiso 1 1 calc R
C5 C 0.4589(5) -0.0352(5) 0.2992(4) 0.0634(12) Uani 1 1 d .
H5A H 0.5509 -0.0148 0.3068 0.095 Uiso 1 1 calc R
H5B H 0.4546 0.0263 0.2228 0.095 Uiso 1 1 calc R
H5C H 0.4586 -0.1135 0.2953 0.095 Uiso 1 1 calc R
C6 C 0.1995(5) 0.0154(5) 0.3852(4) 0.0691(13) Uani 1 1 d .
H6A H 0.1411 -0.0388 0.3720 0.104 Uiso 1 1 calc R
H6B H 0.2373 0.0916 0.3105 0.104 Uiso 1 1 calc R
H6C H 0.1353 0.0304 0.4572 0.104 Uiso 1 1 calc R
C7 C 0.0532(4) -0.0272(3) 0.8471(3) 0.0375(7) Uani 1 1 d .
C8 C -0.1044(4) -0.0593(3) 0.9029(4) 0.0517(9) Uani 1 1 d .
H8 H -0.1489 -0.1411 0.9420 0.062 Uiso 1 1 calc R
C9 C -0.1933(4) 0.0325(3) 0.8991(4) 0.0507(9) Uani 1 1 d .
H9 H -0.2993 0.0112 0.9362 0.061 Uiso 1 1 calc R
C10 C 0.1143(4) 0.0928(4) 0.7982(4) 0.0601(11) Uani 1 1 d .
H10 H 0.2197 0.1160 0.7651 0.072 Uiso 1 1 calc R
C11 C 0.0174(4) 0.1778(4) 0.7989(5) 0.0665(12) Uani 1 1 d .
H11 H 0.0594 0.2595 0.7655 0.080 Uiso 1 1 calc R
C12 C -0.2017(4) 0.4368(3) 0.9278(3) 0.0428(8) Uani 1 1 d .
H12 H -0.2741 0.3753 1.0004 0.051 Uiso 1 1 calc R
C13 C -0.1432(4) 0.5337(3) 0.9394(3) 0.0465(9) Uani 1 1 d .
H13 H -0.1776 0.5385 1.0178 0.056 Uiso 1 1 calc R
C14 C -0.0331(4) 0.6230(3) 0.8332(3) 0.0380(7) Uani 1 1 d .
C15 C 0.0153(4) 0.6145(3) 0.7189(3) 0.0493(9) Uani 1 1 d .
H15 H 0.0904 0.6737 0.6462 0.059 Uiso 1 1 calc R
C16 C -0.0502(4) 0.5158(3) 0.7142(3) 0.0464(9) Uani 1 1 d .
H16 H -0.0175 0.5101 0.6362 0.056 Uiso 1 1 calc R
C17 C 0.3575(8) 0.4395(7) 0.6795(7) 0.113(2) Uani 1 1 d .
H17A H 0.3965 0.5099 0.6841 0.170 Uiso 1 1 calc R
H17B H 0.2852 0.4616 0.6401 0.170 Uiso 1 1 calc R
H17C H 0.4405 0.4105 0.6297 0.170 Uiso 1 1 calc R
N1 N 0.3174(3) -0.2598(3) 0.7698(3) 0.0443(7) Uani 1 1 d .
N2 N 0.4391(3) -0.1601(3) 0.5382(3) 0.0430(7) Uani 1 1 d .
N3 N 0.1853(3) -0.1096(3) 0.6250(3) 0.0417(7) Uani 1 1 d .
N4 N 0.3268(3) -0.0403(3) 0.4089(3) 0.0481(8) Uani 1 1 d .
N5 N 0.5618(4) -0.2826(3) 0.6570(3) 0.0591(9) Uani 1 1 d .
N6 N -0.1350(3) 0.1498(3) 0.8450(3) 0.0450(7) Uani 1 1 d .
N7 N -0.1583(3) 0.4277(3) 0.8158(3) 0.0407(7) Uani 1 1 d .
O1 O 0.1525(3) -0.1131(2) 0.8475(2) 0.0430(6) Uani 1 1 d .
O2 O 0.0187(3) 0.7188(2) 0.8511(2) 0.0447(6) Uani 1 1 d .
O3 O 0.2890(7) 0.3523(7) 0.7952(8) 0.200(4) Uani 1 1 d .
H3 H 0.1970 0.3401 0.8126 0.299 Uiso 1 1 calc R
P1 P 0.17760(10) -0.18986(8) 0.76245(8) 0.0376(2) Uani 1 1 d .
Cl1 Cl -0.22600(15) 0.34854(12) 0.60174(10) 0.0763(4) Uani 1 1 d .
Cl2 Cl -0.50114(11) 0.22641(10) 0.95434(10) 0.0648(3) Uani 1 1 d .
Zn1 Zn -0.26422(4) 0.28789(4) 0.80495(4) 0.04456(18) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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 116.2(3) . .
N2 C1 N1 127.7(3) . .
N5 C1 N1 116.1(3) . .
N4 C2 N3 117.5(3) . .
N4 C2 N2 115.2(3) . .
N3 C2 N2 127.3(3) . .
C10 C7 C8 119.1(3) . .
C10 C7 O1 118.0(3) . .
C8 C7 O1 122.7(3) . .
C9 C8 C7 118.3(3) . .
N6 C9 C8 122.9(3) . .
C11 C10 C7 118.5(3) . .
N6 C11 C10 123.4(4) . .
N7 C12 C13 122.6(3) . .
C14 C13 C12 118.9(3) . .
C15 C14 C13 119.6(3) . .
C15 C14 O2 124.5(3) . .
C13 C14 O2 115.9(3) . .
C14 C15 C16 118.2(3) . .
N7 C16 C15 123.5(3) . .
C1 N1 P1 114.2(2) . .
C1 N2 C2 119.2(3) . .
C2 N3 P1 115.1(2) . .
C2 N4 C6 120.8(3) . .
C2 N4 C5 121.7(3) . .
C6 N4 C5 117.1(3) . .
C1 N5 C3 121.4(3) . .
C1 N5 C4 121.2(3) . .
C3 N5 C4 117.4(3) . .
C9 N6 C11 117.5(3) . .
C9 N6 Zn1 122.4(2) . .
C11 N6 Zn1 119.3(3) . .
C16 N7 C12 117.1(3) . .
C16 N7 Zn1 123.0(2) . .
C12 N7 Zn1 119.9(2) . .
C7 O1 P1 122.7(2) . .
C14 O2 P1 126.6(2) . 1_565
N3 P1 N1 116.17(15) . .
N3 P1 O2 111.72(14) . 1_545
N1 P1 O2 111.01(15) . 1_545
N3 P1 O1 112.72(15) . .
N1 P1 O1 107.65(15) . .
O2 P1 O1 95.66(13) 1_545 .
N7 Zn1 N6 103.41(12) . .
N7 Zn1 Cl1 106.44(9) . .
N6 Zn1 Cl1 106.68(10) . .
N7 Zn1 Cl2 110.24(9) . .
N6 Zn1 Cl2 109.06(9) . .
Cl1 Zn1 Cl2 119.75(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.342(4) .
C1 N5 1.345(5) .
C1 N1 1.366(4) .
C2 N4 1.343(4) .
C2 N3 1.350(4) .
C2 N2 1.354(4) .
C3 N5 1.452(5) .
C4 N5 1.454(6) .
C5 N4 1.449(5) .
C6 N4 1.442(5) .
C7 C10 1.362(5) .
C7 C8 1.383(5) .
C7 O1 1.384(4) .
C8 C9 1.372(5) .
C9 N6 1.321(5) .
C10 C11 1.361(5) .
C11 N6 1.337(5) .
C12 N7 1.345(4) .
C12 C13 1.376(5) .
C13 C14 1.373(5) .
C14 C15 1.365(5) .
C14 O2 1.384(4) .
C15 C16 1.380(5) .
C16 N7 1.339(4) .
C17 O3 1.315(7) .
N1 P1 1.571(3) .
N3 P1 1.569(3) .
N6 Zn1 2.057(3) .
N7 Zn1 2.046(3) .
O1 P1 1.609(3) .
O2 P1 1.603(2) 1_565
P1 O2 1.603(2) 1_545
Cl1 Zn1 2.2163(14) .
Cl2 Zn1 2.2214(12) .
