#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:17:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180498 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/67/7216738.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_7216738
loop_
_publ_author_name
'Pal, Souvik'
'Jana, Partha P.'
'Nayek, Hari Pada'
_publ_section_title
;
 Mononuclear complexes and a coordination polymer of the 2-pyridylamino
 (NH2Py) functionalized P(v) ligand
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              26902
_journal_paper_doi               10.1039/c4ra02258k
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C20 H20 N8 O4 P2 Zn'
_chemical_formula_sum            'C20 H20 N8 O4 P2 Zn'
_chemical_formula_weight         563.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.4919(5)
_cell_length_b                   19.4919(5)
_cell_length_c                   25.8585(15)
_cell_measurement_reflns_used    3502
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6471
_cell_measurement_theta_min      2.9499
_cell_volume                     9824.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25006
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0493
_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)+(0.0357P)²+10.5280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                1840
_reflns_number_total             2689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02258k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7216738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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
C5 C 0.10179(16) 0.11794(15) 0.04905(12) 0.0379(8) Uani 1 1 d .
C4 C 0.16613(18) 0.14560(18) 0.06025(14) 0.0530(9) Uani 1 1 d .
H2 H 0.1714 0.1927 0.0645 0.064 Uiso 1 1 calc R
C3 C 0.22084(19) 0.1030(2) 0.06482(16) 0.0647(11) Uani 1 1 d .
H3 H 0.2641 0.1206 0.0721 0.078 Uiso 1 1 calc R
C2 C 0.21161(19) 0.0333(2) 0.05848(15) 0.0634(11) Uani 1 1 d .
H4 H 0.2479 0.0029 0.0628 0.076 Uiso 1 1 calc R
C1 C 0.14822(18) 0.01044(18) 0.04576(14) 0.0528(9) Uani 1 1 d .
H5 H 0.1426 -0.0364 0.0406 0.063 Uiso 1 1 calc R
C6 C -0.05139(15) 0.01893(15) 0.11378(13) 0.0359(7) Uani 1 1 d .
C7 C -0.06737(17) -0.00229(17) 0.16408(13) 0.0480(8) Uani 1 1 d .
H7 H -0.0731 0.0301 0.1901 0.058 Uiso 1 1 calc R
C8 C -0.07456(19) -0.06993(19) 0.17485(15) 0.0570(10) Uani 1 1 d .
H8 H -0.0844 -0.0844 0.2083 0.068 Uiso 1 1 calc R
C9 C -0.0669(2) -0.11705(18) 0.13524(16) 0.0606(11) Uani 1 1 d .
H9 H -0.0729 -0.1637 0.1413 0.073 Uiso 1 1 calc R
C10 C 0.05053(18) 0.09355(15) -0.08698(14) 0.0482(9) Uani 1 1 d .
H10 H 0.0454 0.1255 -0.0605 0.058 Uiso 1 1 calc R
N1 N 0.09269(13) 0.05094(12) 0.04010(10) 0.0402(7) Uani 1 1 d .
N2 N 0.04464(14) 0.15971(14) 0.04707(12) 0.0443(7) Uani 1 1 d .
N4 N 0.04127(13) 0.02654(12) -0.07553(10) 0.0379(6) Uani 1 1 d .
N3 N -0.04441(15) 0.08823(13) 0.10372(11) 0.0411(7) Uani 1 1 d .
O1 O -0.07789(10) 0.19803(9) 0.05627(8) 0.0408(5) Uani 1 1 d .
O2 O -0.05225(11) 0.08916(9) 0.00481(8) 0.0362(5) Uani 1 1 d .
P1 P -0.03670(4) 0.13489(4) 0.04972(3) 0.0343(2) Uani 1 1 d .
Zn1 Zn 0.0000 0.0000 0.0000 0.03638(16) Uani 1 2 d S
H2B H 0.0525(16) 0.1989(17) 0.0499(13) 0.047(10) Uiso 1 1 d .
H4B H -0.0464(15) 0.1113(15) 0.1273(12) 0.033(9) Uiso 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'
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
N1 C5 N2 117.5(3) . .
N1 C5 C4 122.1(3) . .
N2 C5 C4 120.3(3) . .
C3 C4 C5 119.2(3) . .
C4 C3 C2 119.3(3) . .
C1 C2 C3 118.1(3) . .
N1 C1 C2 124.5(3) . .
N4 C6 N3 119.5(3) 17 .
N4 C6 C7 121.5(3) 17 .
N3 C6 C7 119.1(3) . .
C8 C7 C6 120.1(3) . .
C7 C8 C9 118.9(3) . .
C10 C9 C8 118.6(3) 17 .
N4 C10 C9 123.7(3) . 17
C5 N1 C1 116.5(3) . .
C5 N1 Zn1 127.0(2) . .
C1 N1 Zn1 115.2(2) . .
C5 N2 P1 126.7(2) . .
C6 N4 C10 117.2(3) 17 .
C6 N4 Zn1 124.0(2) 17 .
C10 N4 Zn1 118.4(2) . .
C6 N3 P1 134.2(2) . .
P1 O2 Zn1 117.33(12) . .
O1 P1 O2 118.37(13) . .
O1 P1 N2 106.31(13) . .
O2 P1 N2 109.61(14) . .
O1 P1 N3 107.93(13) . .
O2 P1 N3 107.81(12) . .
N2 P1 N3 106.19(15) . .
O2 Zn1 O2 180.0 . 17
O2 Zn1 N4 92.14(8) . .
O2 Zn1 N4 87.86(8) 17 .
O2 Zn1 N4 87.86(8) . 17
O2 Zn1 N4 92.14(8) 17 17
N4 Zn1 N4 180.0 . 17
O2 Zn1 N1 89.82(8) . .
O2 Zn1 N1 90.18(8) 17 .
N4 Zn1 N1 90.67(9) . .
N4 Zn1 N1 89.33(9) 17 .
O2 Zn1 N1 90.18(8) . 17
O2 Zn1 N1 89.82(8) 17 17
N4 Zn1 N1 89.33(9) . 17
N4 Zn1 N1 90.67(9) 17 17
N1 Zn1 N1 180.0 . 17
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 N1 1.338(4) .
C5 N2 1.381(4) .
C5 C4 1.396(4) .
C4 C3 1.357(5) .
C3 C2 1.380(5) .
C2 C1 1.354(5) .
C1 N1 1.348(4) .
C6 N4 1.343(4) 17
C6 N3 1.382(4) .
C6 C7 1.400(4) .
C7 C8 1.355(5) .
C8 C9 1.383(5) .
C9 C10 1.368(5) 17
C10 N4 1.351(4) .
C10 C9 1.367(5) 17
N1 Zn1 2.308(3) .
N2 P1 1.659(3) .
N4 C6 1.343(4) 17
N4 Zn1 2.175(3) .
N3 P1 1.673(3) .
O1 P1 1.479(2) .
O2 P1 1.495(2) .
O2 Zn1 2.0181(18) .
Zn1 O2 2.0181(18) 17
Zn1 N4 2.175(3) 17
Zn1 N1 2.308(3) 17
