#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003481.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_2003481
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	809
_journal_page_last    	811
_publ_section_title    	
;
\m-[N,N-Bis(2-pyridylmethyl-1\kN)-N',N'-bis(2-pyridylmethyl-2\kN)-
1,3-diaminopropan-2-olato]-1\kN;2\kN';1:2\k^2^O-bis(dioxovandium)(1+)
Iodide Dihydrate, [(VO~2~)~2~(TPHPN)]I.2H~2~O
;
_chemical_formula_sum    	'C27 H33 I1 N6 O7 V2'
_chemical_formula_analytical    	'(C~27~ H~29~ N~6~ O (VO~2~)~2~)I.2(H~2~O)'
_chemical_formula_weight    	782.38
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	15.369(4)
_cell_length_b    	14.399(7)
_cell_length_c    	13.772(3)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.88(7)
_cell_angle_gamma    	90.00
_cell_volume    	3047(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.705
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	12.0
_cell_measurement_theta_max    	18.0
_exptl_absorpt_coefficient_mu    	1.65
_cell_measurement_temperature    	293
_exptl_crystal_description    	'trapezoidal plate'
_exptl_crystal_size_max    	0.30
_exptl_crystal_size_mid    	0.20
_exptl_crystal_size_min    	0.15
_exptl_crystal_colour    	'clear yellow'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	\w/2\q
_exptl_absorpt_correction_type    	
; empirical (DIFABS;  Walker & Stuart,1983)
;
_exptl_absorpt_correction_T_min    	0.88
_exptl_absorpt_correction_T_max    	1.11
_diffrn_reflns_number    	5222
_reflns_number_total    	4380
_reflns_number_observed    	4177
_reflns_observed_criterion    	'I > 3.0\s(I)'
_diffrn_reflns_av_R_equivalents    	0.028
_diffrn_reflns_theta_max    	24.0
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	15
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	16
_diffrn_reflns_limit_l_min    	-17
_diffrn_reflns_limit_l_max    	17
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	40
_diffrn_standards_decay_%    	0.6
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0424
_refine_ls_wR_factor_obs    	0.0516
_refine_ls_goodness_of_fit_obs    	2.70
_refine_ls_number_reflns    	4177
_refine_ls_number_parameters    	389
_refine_ls_hydrogen_treatment    	noref
_refine_ls_weighting_scheme    	'1/[\s^2^(F)]'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.74
_refine_diff_density_min    	-0.72
_refine_ls_extinction_method    	' Zachariasen (1963)'
_refine_ls_extinction_coef    	'4.657E-8(3)'
_atom_type_scat_source    	
;
 International Tables for X-ray Crystallography (1974, Vol.IV,
 Table 2.2A)
;
_refine_ls_abs_structure_details    	?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    I 0.30242(3) 0.38482(4) 0.05607(4) 4.26(1)
    V(1) 0.38539(7) -0.17838(8) 0.20864(8) 3.09(2)
    V(2) 0.15124(7) -0.23569(7) 0.21657(8) 3.04(2)
    O(1) 0.4903(3) -0.1761(3) 0.1973(3) 4.2(1)
    O(2) 0.3462(3) -0.2041(3) 0.1027(3) 4.2(1)
    O(3) 0.1438(3) -0.3117(3) 0.3038(3) 4.2(1)
    O(4) 0.1787(3) -0.2936(3) 0.1216(3) 3.8(1)
    O(5) 0.2514(3) -0.1647(3) 0.2613(3) 3.01(8)
    O(W1) 0.1333(5) -1.0111(5) 0.6749(9) 13.9(3)
    O(W2) 0.3625(9) 0.3147(8) 0.4161(9) 16.5(4)
    N(1) 0.3992(3) -0.1398(3) 0.3684(4) 2.8(1)
    N(2) 0.0874(3) -0.1247(4) 0.3102(4) 3.2(1)
    N(11) 0.3864(3) -0.3063(4) 0.2822(4) 3.2(1)
    N(21) 0.3755(3) -0.0325(4) 0.2088(4) 3.3(1)
    N(31) 0.0147(3) -0.2484(4) 0.1885(4) 3.4(1)
    N(41) 0.1280(3) -0.1064(4) 0.1200(4) 3.4(1)
    C(1) 0.4534(4) -0.2149(5) 0.4098(5) 3.4(1)
    C(2) 0.4430(4) -0.0480(5) 0.3684(5) 3.6(1)
    C(3) 0.3131(4) -0.1366(4) 0.4181(4) 3.2(1)
    C(4) 0.2423(4) -0.1086(5) 0.3460(4) 3.3(1)
    C(5) 0.1536(4) -0.1203(5) 0.3899(4) 3.4(1)
    C(6) 0.0716(5) -0.0331(5) 0.2637(5) 4.1(2)
    C(7) 0.0046(4) -0.1683(5) 0.3408(5) 3.9(1)
    C(11) 0.4229(4) -0.3060(4) 0.3716(5) 3.1(1)
    C(12) 0.4344(4) -0.3881(5) 0.4246(5) 4.0(1)
    C(13) 0.4073(5) -0.4708(5) 0.3823(6) 4.6(2)
    C(14) 0.3681(5) -0.4692(5) 0.2915(5) 4.5(2)
    C(15) 0.3586(4) -0.3862(5) 0.2435(5) 3.6(1)
    C(21) 0.4071(4) 0.0120(5) 0.2883(5) 3.4(1)
    C(22) 0.4046(4) 0.1085(5) 0.2939(5) 3.9(1)
    C(23) 0.3689(5) 0.1585(5) 0.2193(6) 4.4(2)
    C(24) 0.3354(5) 0.1129(5) 0.1397(5) 4.6(2)
    C(25) 0.3401(4) 0.0173(5) 0.1366(5) 3.9(1)
    C(31) -0.0390(4) -0.2114(5) 0.2534(5) 3.6(1)
    C(32) -0.1283(5) -0.2168(6) 0.2416(6) 4.7(2)
    C(33) -0.1616(5) -0.2633(7) 0.1615(6) 5.6(2)
    C(34) -0.1058(5) -0.3033(6) 0.0953(6) 4.9(2)
    C(35) -0.0186(4) -0.2937(5) 0.1122(5) 3.9(1)
    C(41) 0.0975(4) -0.0288(5) 0.1598(5) 3.7(1)
    C(42) 0.0886(7) 0.0516(6) 0.1059(6) 6.1(2)
    C(43) 0.1083(8) 0.0524(6) 0.0119(7) 7.5(3)
    C(44) 0.1430(7) -0.0263(6) -0.0316(6) 6.1(2)
    C(45) 0.1511(5) -0.1043(5) 0.0252(5) 4.4(2)
    H12 0.4601 -0.3868 0.4893 5.0
    H13 0.4161 -0.5290 0.4160 5.0
    H14 0.3469 -0.5261 0.2618 5.0
    H15 0.3308 -0.3852 0.1798 5.0
    H22 0.4282 0.1399 0.3505 5.0
    H23 0.3671 0.2255 0.2227 5.0
    H24 0.3085 0.1475 0.0870 5.0
    H25 0.3167 -0.0150 0.0802 5.0
    H32 -0.1665 -0.1887 0.2884 5.0
    H33 -0.2240 -0.2673 0.1515 5.0
    H34 -0.1285 -0.3368 0.0390 5.0
    H35 0.0214 -0.3211 0.0667 5.0
    H42 0.0658 0.1072 0.1368 5.0
    H43 0.1001 0.1081 -0.0271 5.0
    H44 0.1611 -0.0264 -0.0995 5.0
    H45 0.1744 -0.1607 -0.0037 5.0
    H111 0.4495 -0.2142 0.4793 5.0
    H112 0.5129 -0.2053 0.3932 5.0
    H211 0.5044 -0.0560 0.3599 5.0
    H212 0.4347 -0.0177 0.4297 5.0
    H311 0.3154 -0.0933 0.4709 5.0
    H312 0.2995 -0.1966 0.4442 5.0
    H411 0.2481 -0.0442 0.3277 5.0
    H511 0.1524 -0.1769 0.4275 5.0
    H512 0.1411 -0.0700 0.4331 5.0
    H611 0.1030 0.0135 0.2994 5.0
    H612 0.0105 -0.0185 0.2678 5.0
    H711 -0.0327 -0.1227 0.3691 5.0
    H712 0.0162 -0.2151 0.3894 5.0
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    I 0.0530(2) -0.0045(2) -0.0005(2) 0.0554(3) -0.0001(2) 0.0533(2)
    V1 0.0426(5) 0.0002(5) 0.0059(5) 0.0389(6) -0.0016(5) 0.0360(5)
    V2 0.0402(5) 0.0014(5) -0.0002(5) 0.0357(5) -0.0004(5) 0.0398(5)
    O1 0.044(2) 0.004(2) 0.010(2) 0.054(3) -0.002(2) 0.061(3)
    O2 0.058(3) -0.006(2) 0.011(2) 0.060(3) -0.008(2) 0.041(2)
    O3 0.060(3) 0.002(2) 0.001(2) 0.049(3) 0.010(2) 0.050(3)
    O4 0.054(3) 0.002(2) 0.000(2) 0.044(2) -0.007(2) 0.046(2)
    O5 0.037(2) 0.002(2) -0.000(2) 0.046(2) -0.006(2) 0.032(2)
    OW1 0.078(4) 0.018(3) 0.064(6) 0.053(4) 0.042(6) 0.40(1)
    OW2 0.31(1) -0.046(9) 0.04(1) 0.144(8) 0.005(8) 0.18(1)
    N1 0.034(2) -0.002(2) 0.000(2) 0.035(3) -0.004(2) 0.039(3)
    N2 0.042(3) 0.002(2) 0.002(2) 0.041(3) -0.000(2) 0.039(3)
    N11 0.040(3) 0.004(2) 0.005(2) 0.040(3) -0.003(2) 0.041(3)
    N21 0.042(3) -0.002(2) 0.005(2) 0.041(3) 0.001(2) 0.041(3)
    N31 0.046(3) -0.003(3) -0.001(2) 0.044(3) 0.004(3) 0.040(3)
    N41 0.048(3) 0.002(3) -0.001(2) 0.044(3) 0.002(3) 0.038(3)
    C1 0.041(3) 0.002(3) -0.005(3) 0.043(3) 0.001(3) 0.044(3)
    C2 0.043(3) -0.006(3) -0.002(3) 0.045(4) -0.007(3) 0.050(4)
    C3 0.042(3) -0.001(3) 0.002(3) 0.044(3) -0.004(3) 0.035(3)
    C4 0.042(3) 0.002(3) 0.006(3) 0.043(3) -0.005(3) 0.040(3)
    C5 0.040(3) -0.000(3) 0.002(3) 0.053(4) -0.004(3) 0.038(3)
    C6 0.061(4) 0.010(3) 0.003(3) 0.041(4) -0.001(3) 0.055(4)
    C7 0.038(3) -0.001(3) 0.009(3) 0.060(4) -0.002(3) 0.050(4)
    C11 0.034(3) 0.005(3) 0.007(3) 0.043(3) -0.000(3) 0.042(3)
    C12 0.049(4) 0.006(3) 0.003(3) 0.049(4) 0.004(3) 0.054(4)
    C13 0.069(4) 0.007(4) 0.010(4) 0.042(4) 0.005(4) 0.062(4)
    C14 0.061(4) 0.001(4) 0.010(4) 0.046(4) -0.006(4) 0.063(4)
    C15 0.046(3) 0.002(3) 0.006(3) 0.040(3) -0.005(3) 0.051(4)
    C21 0.038(3) -0.005(3) 0.010(3) 0.041(3) 0.002(3) 0.051(4)
    C22 0.048(3) -0.010(3) 0.012(3) 0.044(4) -0.003(3) 0.055(4)
    C23 0.057(4) -0.002(3) 0.018(4) 0.042(4) 0.005(4) 0.070(4)
    C24 0.058(4) -0.000(4) 0.008(4) 0.055(4) 0.016(4) 0.061(4)
    C25 0.052(4) -0.002(3) 0.006(3) 0.048(4) 0.006(3) 0.048(4)
    C31 0.044(3) -0.002(3) 0.003(3) 0.044(4) 0.008(3) 0.049(4)
    C32 0.044(4) -0.001(4) 0.007(4) 0.065(5) 0.000(4) 0.069(5)
    C33 0.048(4) -0.016(4) -0.005(4) 0.091(6) 0.007(5) 0.075(5)
    C34 0.058(4) -0.012(4) -0.008(4) 0.068(5) -0.002(4) 0.062(4)
    C35 0.050(4) -0.004(3) -0.006(3) 0.050(4) -0.002(3) 0.048(4)
    C41 0.050(4) 0.005(3) -0.005(3) 0.042(4) -0.001(3) 0.049(4)
    C42 0.123(7) 0.015(5) 0.007(5) 0.042(4) 0.005(4) 0.068(5)
    C43 0.160(9) 0.007(6) -0.002(6) 0.058(5) 0.025(4) 0.067(5)
    C44 0.118(7) 0.002(5) -0.005(5) 0.066(5) 0.015(4) 0.047(4)
    C45 0.066(4) -0.003(4) 0.003(3) 0.055(4) 0.003(4) 0.047(4)