#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504273.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_4504273
loop_
_publ_author_name
'Marivel, Samipillai'
'Shimpi, Manishkumar R.'
'Pedireddi, Venkateswara Rao'
_publ_section_title
;
 Novel Supramolecular Assemblies of Coordination Polymers of Zn(II) and
 Bis(4-nitrophenyl)phosphoric Acid with Some Aza-Donor Compounds
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1791
_journal_paper_doi               10.1021/cg070194v
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         '2(C12 H8 N2 O8 P1) Zn1, C10 H8 N2'
_chemical_formula_sum            'C34 H24 N6 O16 P2 Zn'
_chemical_formula_weight         899.90
_chemical_name_systematic
; 
 4,4'-bipyridyl-Bis[Di-(4-nitrophenyl)phosphato]
Zinc(II) complex 
 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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
_cell_angle_beta                 106.76(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.154(5)
_cell_length_b                   5.396(1)
_cell_length_c                   22.978(4)
_cell_measurement_temperature    298(2)
_cell_volume                     3580.0(11)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD-Area detector'
_diffrn_measurement_method       SMART
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2175
_reflns_number_total             3155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070194vsi20070227_085133.cif
_cod_data_source_block           1a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3580(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4504273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.0000 0.0000 0.0000 0.02575(17) Uani 1 2 d S
P1 P 0.07421(2) -0.48774(14) 0.02942(3) 0.0263(2) Uani 1 1 d .
O3 O 0.05419(7) -0.2413(4) 0.01328(9) 0.0349(5) Uani 1 1 d .
O2 O 0.11327(8) -0.4424(5) 0.09228(10) 0.0560(7) Uani 1 1 d .
O1 O 0.10239(8) -0.5638(4) -0.01662(11) 0.0436(6) Uani 1 1 d .
N1 N -0.00328(9) -0.0492(5) 0.09428(11) 0.0323(6) Uani 1 1 d .
C14 C 0.20177(11) -0.1850(6) -0.06932(15) 0.0403(8) Uani 1 1 d .
C11 C 0.13467(10) -0.4223(6) -0.03349(15) 0.0361(8) Uani 1 1 d .
N21 N 0.23919(10) -0.0625(6) -0.08712(14) 0.0508(8) Uani 1 1 d .
C15 C 0.18254(13) -0.3943(7) -0.09955(17) 0.0481(9) Uani 1 1 d .
O22 O 0.25550(9) 0.1267(6) -0.06132(13) 0.0709(9) Uani 1 1 d .
C12 C 0.15369(12) -0.2071(7) -0.00450(17) 0.0433(9) Uani 1 1 d .
O21 O 0.25206(10) -0.1562(6) -0.12763(14) 0.0788(9) Uani 1 1 d .
O12 O 0.20970(13) -1.2758(7) 0.27136(18) 0.1116(14) Uani 1 1 d .
C21 C 0.12977(11) -0.6248(7) 0.13535(14) 0.0416(8) Uani 1 1 d .
C22 C 0.16394(14) -0.7787(8) 0.13281(18) 0.0539(10) Uani 1 1 d .
C13 C 0.18771(12) -0.0878(7) -0.02259(16) 0.0441(9) Uani 1 1 d .
O11 O 0.15629(14) -1.1608(7) 0.30954(15) 0.1055(12) Uani 1 1 d .
N11 N 0.17760(14) -1.1462(7) 0.27202(18) 0.0736(11) Uani 1 1 d .
C24 C 0.16267(13) -0.9574(7) 0.22471(16) 0.0492(9) Uani 1 1 d .
C23 C 0.18025(15) -0.9507(8) 0.1776(2) 0.0623(12) Uani 1 1 d .
C16 C 0.14838(13) -0.5102(7) -0.08158(17) 0.0459(9) Uani 1 1 d .
C25 C 0.1299(2) -0.7986(12) 0.2288(3) 0.107(2) Uani 1 1 d .
C26 C 0.1129(2) -0.6300(13) 0.1832(3) 0.110(3) Uani 1 1 d .
O4 O 0.04611(7) -0.7030(4) 0.03377(9) 0.0353(5) Uani 1 1 d .
C34 C -0.00118(10) -0.0667(6) 0.21722(13) 0.0316(7) Uani 1 1 d .
C35A C -0.0396(2) -0.0193(13) 0.1110(3) 0.0335(15) Uani 0.50 1 d P
C33A C -0.0404(2) -0.0259(13) 0.1707(3) 0.0394(16) Uani 0.50 1 d P
C36 C 0.0025(2) -0.2652(12) 0.1248(3) 0.0381(15) Uani 0.50 1 d P
C32 C 0.0045(2) -0.2793(13) 0.1859(3) 0.0419(16) Uani 0.50 1 d P
C32A C 0.0400(2) -0.1013(13) 0.2008(3) 0.0349(15) Uani 0.50 1 d P
C36A C 0.0391(2) -0.0859(12) 0.1408(3) 0.0345(15) Uani 0.50 1 d P
C35 C -0.0148(3) 0.1468(14) 0.1221(3) 0.0428(17) Uani 0.50 1 d P
C33 C -0.0129(2) 0.1501(13) 0.1833(3) 0.0417(16) Uani 0.50 1 d P
H16 H 0.1367(10) -0.637(6) -0.0982(13) 0.028(9) Uiso 1 1 d .
H13 H 0.2021(10) 0.054(6) -0.0033(14) 0.034(9) Uiso 1 1 d .
H15 H 0.1956(13) -0.456(7) -0.1268(18) 0.072(13) Uiso 1 1 d .
H12 H 0.1487(11) -0.139(7) 0.0288(17) 0.057(11) Uiso 1 1 d .
H22 H 0.1796(14) -0.773(8) 0.107(2) 0.095(16) Uiso 1 1 d .
H23 H 0.2002(15) -1.059(8) 0.175(2) 0.091(16) Uiso 1 1 d .
H25 H 0.1303(17) -0.788(10) 0.261(2) 0.11(2) Uiso 1 1 d .
H26 H 0.1041(14) -0.507(7) 0.1933(18) 0.055(13) 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
O3 Zn1 O3 180.00(12) . 5
O3 Zn1 O4 90.87(8) . 1_565
O3 Zn1 O4 89.13(8) 5 1_565
O3 Zn1 O4 89.13(8) . 5_545
O3 Zn1 O4 90.87(8) 5 5_545
O4 Zn1 O4 180.00(18) 1_565 5_545
O3 Zn1 N1 87.88(9) . 5
O3 Zn1 N1 92.12(9) 5 5
O4 Zn1 N1 93.33(8) 1_565 5
O4 Zn1 N1 86.67(8) 5_545 5
O3 Zn1 N1 92.12(9) . .
O3 Zn1 N1 87.88(9) 5 .
O4 Zn1 N1 86.67(8) 1_565 .
O4 Zn1 N1 93.33(8) 5_545 .
N1 Zn1 N1 180.00(18) 5 .
O4 P1 O3 122.40(12) . .
O4 P1 O1 105.83(12) . .
O3 P1 O1 109.05(12) . .
O4 P1 O2 110.58(12) . .
O3 P1 O2 103.45(13) . .
O1 P1 O2 104.18(14) . .
P1 O3 Zn1 150.58(13) . .
C21 O2 P1 123.9(2) . .
C11 O1 P1 126.93(19) . .
C35A N1 C35 52.2(4) . .
C35A N1 C36 86.9(4) . .
C35 N1 C36 116.8(4) . .
C35A N1 C36A 117.0(4) . .
C35 N1 C36A 93.0(4) . .
C36 N1 C36A 62.3(4) . .
C35A N1 Zn1 124.5(3) . .
C35 N1 Zn1 117.7(3) . .
C36 N1 Zn1 125.3(3) . .
C36A N1 Zn1 117.9(3) . .
C15 C14 C13 122.3(3) . .
C15 C14 N21 118.7(3) . .
C13 C14 N21 119.0(3) . .
C16 C11 O1 115.9(3) . .
C16 C11 C12 120.0(3) . .
O1 C11 C12 124.0(3) . .
O22 N21 O21 123.4(3) . .
O22 N21 C14 118.7(3) . .
O21 N21 C14 117.9(3) . .
C14 C15 C16 118.1(3) . .
C13 C12 C11 119.4(3) . .
C22 C21 C26 120.2(4) . .
C22 C21 O2 122.2(3) . .
C26 C21 O2 117.3(4) . .
C21 C22 C23 120.2(4) . .
C14 C13 C12 119.0(3) . .
O12 N11 O11 124.4(4) . .
O12 N11 C24 118.3(4) . .
O11 N11 C24 117.3(4) . .
C25 C24 C23 121.1(4) . .
C25 C24 N11 118.1(4) . .
C23 C24 N11 120.8(4) . .
C24 C23 C22 119.2(4) . .
C15 C16 C11 120.9(3) . .
C24 C25 C26 119.6(4) . .
C21 C26 C25 119.7(5) . .
P1 O4 Zn1 155.66(13) . 1_545
C33A C34 C32 86.4(4) . .
C33A C34 C33 53.3(4) . .
C32 C34 C33 116.9(4) . .
C33A C34 C32A 116.3(4) . .
C32 C34 C32A 60.2(4) . .
C33 C34 C32A 93.6(4) . .
C33A C34 C34 124.8(4) . 2
C32 C34 C34 123.1(3) . 2
C33 C34 C34 119.8(3) . 2
C32A C34 C34 118.8(4) . 2
C35 C35A N1 66.7(5) . .
C35 C35A C33A 89.9(6) . .
N1 C35A C33A 124.2(5) . .
C35 C35A C36 99.1(5) . .
N1 C35A C36 48.3(3) . .
C33A C35A C36 91.2(5) . .
C35 C35A C33 48.2(4) . .
N1 C35A C33 98.3(4) . .
C33A C35A C33 41.7(4) . .
C36 C35A C33 96.0(4) . .
C33 C33A C34 64.6(4) . .
C33 C33A C35A 90.5(6) . .
C34 C33A C35A 121.6(5) . .
C33 C33A C35 50.8(4) . .
C34 C33A C35 98.2(4) . .
C35A C33A C35 39.8(4) . .
C33 C33A C32 96.7(5) . .
C34 C33A C32 47.4(3) . .
C35A C33A C32 89.2(5) . .
C35 C33A C32 94.5(4) . .
N1 C36 C32 122.4(6) . .
N1 C36 C36A 61.5(4) . .
C32 C36 C36A 88.3(5) . .
N1 C36 C35A 44.8(3) . .
C32 C36 C35A 92.4(5) . .
C36A C36 C35A 89.9(5) . .
N1 C36 C32A 91.6(4) . .
C32 C36 C32A 44.8(4) . .
C36A C36 C32A 43.5(3) . .
C35A C36 C32A 91.2(4) . .
C34 C32 C36 120.1(6) . .
C34 C32 C32A 60.7(4) . .
C36 C32 C32A 91.0(5) . .
C34 C32 C33A 46.2(3) . .
C36 C32 C33A 87.3(5) . .
C32A C32 C33A 90.3(5) . .
C34 C32 C36A 89.9(4) . .
C36 C32 C36A 46.8(4) . .
C32A C32 C36A 44.2(3) . .
C33A C32 C36A 88.8(4) . .
C36A C32A C32 90.2(5) . .
C36A C32A C34 119.7(5) . .
C32 C32A C34 59.2(4) . .
C36A C32A C36 46.0(4) . .
C32 C32A C36 44.2(3) . .
C34 C32A C36 88.4(4) . .
C32A C36A N1 121.2(5) . .
C32A C36A C36 90.5(5) . .
N1 C36A C36 56.1(3) . .
C32A C36A C32 45.6(4) . .
N1 C36A C32 88.4(4) . .
C36 C36A C32 45.0(3) . .
C32A C36A C35 92.0(4) . .
N1 C36A C35 41.7(3) . .
C36 C36A C35 81.4(4) . .
C32 C36A C35 85.7(4) . .
C35A C35 N1 61.1(5) . .
C35A C35 C33 93.9(6) . .
N1 C35 C33 123.7(6) . .
C35A C35 C33A 50.3(5) . .
N1 C35 C33A 96.0(5) . .
C33 C35 C33A 43.6(4) . .
C35A C35 C36A 89.6(5) . .
N1 C35 C36A 45.3(3) . .
C33 C35 C36A 89.8(5) . .
C33A C35 C36A 90.4(4) . .
C33A C33 C35 85.7(6) . .
C33A C33 C34 62.1(4) . .
C35 C33 C34 119.0(6) . .
C33A C33 C35A 47.8(4) . .
C35 C33 C35A 37.9(4) . .
C34 C33 C35A 93.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0423(19) .
Zn1 O3 2.0423(19) 5
Zn1 O4 2.117(2) 1_565
Zn1 O4 2.117(2) 5_545
Zn1 N1 2.213(2) 5
Zn1 N1 2.213(2) .
P1 O4 1.458(2) .
P1 O3 1.463(2) .
P1 O1 1.590(2) .
P1 O2 1.598(2) .
O2 C21 1.383(4) .
O1 C11 1.378(4) .
N1 C35A 1.270(6) .
N1 C35 1.332(7) .
N1 C36 1.345(7) .
N1 C36A 1.424(6) .
C14 C15 1.364(5) .
C14 C13 1.368(4) .
C14 N21 1.464(4) .
C11 C16 1.371(4) .
C11 C12 1.379(4) .
N21 O22 1.212(4) .
N21 O21 1.217(4) .
C15 C16 1.367(5) .
C12 C13 1.373(5) .
O12 N11 1.197(5) .
C21 C22 1.338(5) .
C21 C26 1.339(6) .
C22 C23 1.367(5) .
O11 N11 1.217(5) .
N11 C24 1.463(5) .
C24 C25 1.332(6) .
C24 C23 1.337(5) .
C25 C26 1.371(7) .
O4 Zn1 2.117(2) 1_545
C34 C33A 1.364(7) .
C34 C32 1.391(7) .
C34 C33 1.394(7) .
C34 C32A 1.412(6) .
C34 C34 1.488(5) 2
C35A C35 1.146(8) .
C35A C33A 1.379(8) .
C35A C36 1.799(9) .
C35A C33 1.862(9) .
C33A C33 1.238(9) .
C33A C35 1.791(9) .
C33A C32 1.885(9) .
C36 C32 1.391(8) .
C36 C36A 1.434(9) .
C36 C32A 1.994(9) .
C32 C32A 1.406(9) .
C32 C36A 1.967(9) .
C32A C36A 1.372(8) .
C36A C35 2.000(9) .
C35 C33 1.391(9) .
