#Supplementary Material (ESI) for Dalton Transactions
#This journal is (c) The Royal Society of Chemistry 2001



data_global
_journal_coden_Cambridge      186
#====================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             'Xiao-Ming Chen'  
_publ_contact_author_address
;          
Chen, Xiao-Ming
School of Chemistry and Chemical Engineering
Zhongshan University
Guangzhou, 510275
P. R. China
;
_publ_contact_author_phone '86-20-84113986'
_publ_contact_author_fax    '86 20 84112245'
_publ_contact_author_email  cescxm@zsu.edu.cn
_publ_requested_joiurnal    'Dalton Trans.'
_publ_requested_coeditor_name ?
_publ_contact_letter
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to Dalton Trans.

Xiao-Ming Chen
;
#=================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?


#=======================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
The unique dual role of zinc atoms in a mixed zinc-vanadium
phosphate [Zn(phen)Zn(VO)(PO4)2]
;

loop_
_publ_author_name
_publ_author_address
'Zhang, Xian-Ming'
;     School of Chemistry and Chemical Engineering
Zhongshan University 
Guangzhou 510275
P. R. China
;
'Tong, Ming-Liang'
;     School of Chemistry and Chemical Engineering
Zhongshan University 
Guangzhou 510275
P. R. China
;
'Chen, Xiao-Ming'
;     School of Chemistry and Chemical Engineering
Zhongshan University 
Guangzhou 510275
P. R. China
;
'Feng, Shou-Hua'
;     Key Laboratory of Inorganic Synthesis and Preparative Chemistry
Jilin University
Changchun 130023
P. R. China
;
#============================================================

data_compound_1 

_database_code_CSD	163144


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C12 H8 N2 O9 P2 V Zn2' 
_chemical_formula_weight          567.82 

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' 
'V'  'V'   0.3005   0.5294 
'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' 

_symmetry_cell_setting            TRICLINIC 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    8.015(4) 
_cell_length_b                    9.160(7) 
_cell_length_c                    11.942(9) 
_cell_angle_alpha                 81.20 
_cell_angle_beta                  71.09 
_cell_angle_gamma                 74.880(10) 
_cell_volume                      798.5(9) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     24 
_cell_measurement_theta_min       6 
_cell_measurement_theta_max       15 

_exptl_crystal_description        block
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.362 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              558 
_exptl_absorpt_coefficient_mu     3.811 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.762 
_exptl_absorpt_correction_T_max   0.852 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   Siemens R3m 
_diffrn_measurement_method        W/scan 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          2 
_diffrn_standards_interval_count  250 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             3364 
_diffrn_reflns_av_R_equivalents   0.0578 
_diffrn_reflns_av_sigmaI/netI     0.0634 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.31 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              3131 
_reflns_number_gt                 2320 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXS-97 (Sheldrick, 1990)' 
_computing_publication_material   'SHELXS-97 (Sheldrick, 1990)' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.2855P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0004(13) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          3131 
_refine_ls_number_parameters      254 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0755 
_refine_ls_R_factor_gt            0.0488 
_refine_ls_wR_factor_ref          0.1264 
_refine_ls_wR_factor_gt           0.1137 
_refine_ls_goodness_of_fit_ref    1.013 
_refine_ls_restrained_S_all       1.013 
_refine_ls_shift/su_max           0.022 
_refine_ls_shift/su_mean          0.004 

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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Zn1 Zn 0.43862(10) 0.12257(8) 0.32713(6) 0.0182(2) Uani 1 d . . . 
Zn2 Zn -0.01978(10) -0.25151(8) 0.46875(7) 0.0182(2) Uani 1 d . . . 
V1 V 0.28141(14) -0.36567(12) 0.64947(9) 0.0168(3) Uani 1 d . . . 
P1 P 0.2247(2) -0.07591(18) 0.55141(14) 0.0161(4) Uani 1 d . . . 
P2 P 0.7150(2) -0.46088(17) 0.57247(14) 0.0156(4) Uani 1 d . . . 
N1 N 0.6342(7) -0.0387(6) 0.2091(5) 0.0202(12) Uani 1 d . . . 
N2 N 0.4234(7) 0.2285(6) 0.1614(5) 0.0237(12) Uani 1 d . . . 
O1 O 0.3220(7) -0.0358(5) 0.4237(4) 0.0276(11) Uani 1 d . . . 
O2 O 0.0938(6) 0.0596(5) 0.6153(4) 0.0212(10) Uani 1 d . . . 
O3 O 0.1286(6) -0.2094(5) 0.5618(4) 0.0197(10) Uani 1 d . . . 
O4 O 0.3588(6) -0.1648(5) 0.6230(4) 0.0201(10) Uani 1 d . . . 
O5 O 0.1570(7) -0.3876(6) 0.7822(4) 0.0314(12) Uani 1 d . . . 
O6 O 0.8553(6) -0.5832(5) 0.6183(4) 0.0220(10) Uani 1 d . . . 
O7 O 0.5240(6) -0.4645(5) 0.6563(4) 0.0216(10) Uani 1 d . . . 
O8 O 0.7266(6) -0.4783(5) 0.4424(4) 0.0229(10) Uani 1 d . . . 
O9 O 0.7523(6) -0.3010(5) 0.5747(4) 0.0184(9) Uani 1 d . . . 
C1 C 0.7352(9) -0.1721(8) 0.2336(6) 0.0259(15) Uani 1 d . . . 
H1A H 0.7069 -0.2143 0.3144 0.080 Uiso 1 d R . . 
C2 C 0.8789(11) -0.2534(9) 0.1488(8) 0.0384(19) Uani 1 d . . . 
H2A H 0.9501 -0.3477 0.1719 0.080 Uiso 1 d R . . 
C3 C 0.9160(10) -0.1979(9) 0.0316(7) 0.0371(19) Uani 1 d . . . 
H3A H 1.0156 -0.2518 -0.0281 0.080 Uiso 1 d R . . 
C4 C 0.8050(10) -0.0586(9) -0.0001(7) 0.0310(16) Uani 1 d . . . 
C5 C 0.6696(9) 0.0168(8) 0.0927(6) 0.0209(14) Uani 1 d . . . 
C6 C 0.8263(11) 0.0050(10) -0.1205(7) 0.041(2) Uani 1 d . . . 
H6A H 0.9185 -0.0475 -0.1844 0.080 Uiso 1 d R . . 
C7 C 0.7163(11) 0.1358(11) -0.1448(7) 0.041(2) Uani 1 d . . . 
H7A H 0.7349 0.1778 -0.2255 0.080 Uiso 1 d R . . 
C8 C 0.5743(11) 0.2147(8) -0.0525(6) 0.0305(17) Uani 1 d . . . 
C9 C 0.5513(9) 0.1593(8) 0.0666(6) 0.0221(14) Uani 1 d . . . 
C10 C 0.4527(11) 0.3512(9) -0.0729(7) 0.0361(18) Uani 1 d . . . 
H10A H 0.4646 0.3968 -0.1522 0.080 Uiso 1 d R . . 
C11 C 0.3179(11) 0.4177(9) 0.0221(7) 0.0371(19) Uani 1 d . . . 
H11A H 0.2312 0.5074 0.0080 0.080 Uiso 1 d R . . 
C12 C 0.3061(10) 0.3564(8) 0.1385(6) 0.0289(16) Uani 1 d . . . 
H12A H 0.2118 0.4046 0.2037 0.080 Uiso 1 d R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Zn1 0.0191(4) 0.0174(4) 0.0170(4) -0.0015(3) -0.0044(3) -0.0036(3) 
Zn2 0.0163(4) 0.0131(4) 0.0232(4) -0.0009(3) -0.0057(3) -0.0007(3) 
V1 0.0176(6) 0.0140(5) 0.0170(6) 0.0002(4) -0.0045(4) -0.0019(4) 
P1 0.0179(8) 0.0123(7) 0.0177(8) 0.0001(6) -0.0054(6) -0.0031(6) 
P2 0.0147(8) 0.0101(7) 0.0197(8) -0.0021(6) -0.0037(6) -0.0001(6) 
N1 0.021(3) 0.020(3) 0.021(3) -0.006(2) -0.003(2) -0.008(2) 
N2 0.026(3) 0.026(3) 0.021(3) -0.002(2) -0.007(2) -0.008(2) 
O1 0.036(3) 0.022(2) 0.023(2) -0.002(2) -0.003(2) -0.009(2) 
O2 0.025(2) 0.010(2) 0.022(2) -0.0018(18) -0.0038(19) 0.0031(18) 
O3 0.021(2) 0.010(2) 0.030(3) 0.0011(18) -0.011(2) -0.0032(18) 
O4 0.017(2) 0.013(2) 0.031(3) -0.0008(19) -0.0103(19) -0.0014(17) 
O5 0.033(3) 0.031(3) 0.024(3) -0.004(2) -0.003(2) -0.004(2) 
O6 0.023(2) 0.016(2) 0.024(2) -0.0025(19) -0.010(2) 0.0032(19) 
O7 0.018(2) 0.016(2) 0.029(3) 0.0018(19) -0.0059(19) -0.0024(18) 
O8 0.032(3) 0.016(2) 0.025(2) -0.0046(19) -0.012(2) -0.005(2) 
O9 0.018(2) 0.014(2) 0.022(2) -0.0050(18) -0.0009(18) -0.0056(17) 
C1 0.026(4) 0.023(4) 0.028(4) -0.005(3) -0.008(3) -0.003(3) 
C2 0.039(5) 0.024(4) 0.055(5) -0.012(4) -0.015(4) -0.006(3) 
C3 0.021(4) 0.043(5) 0.041(5) -0.015(4) 0.007(3) -0.011(3) 
C4 0.025(4) 0.033(4) 0.034(4) -0.004(3) -0.002(3) -0.013(3) 
C5 0.020(3) 0.026(3) 0.019(3) -0.004(3) -0.006(3) -0.008(3) 
C6 0.042(5) 0.053(5) 0.024(4) -0.009(4) 0.008(3) -0.022(4) 
C7 0.038(5) 0.064(6) 0.022(4) 0.005(4) -0.001(3) -0.028(4) 
C8 0.047(5) 0.032(4) 0.023(4) 0.003(3) -0.015(3) -0.024(4) 
C9 0.025(3) 0.027(3) 0.018(3) -0.002(3) -0.006(3) -0.012(3) 
C10 0.046(5) 0.036(4) 0.030(4) 0.005(3) -0.017(4) -0.012(4) 
C11 0.053(5) 0.026(4) 0.040(5) 0.006(3) -0.030(4) -0.006(4) 
C12 0.033(4) 0.024(4) 0.030(4) -0.002(3) -0.014(3) -0.001(3) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Zn1 O1 1.951(5) . ? 
Zn1 O4 2.041(4) 2_656 ? 
Zn1 N2 2.093(6) . ? 
Zn1 O9 2.123(4) 2_656 ? 
Zn1 N1 2.150(5) . ? 
Zn2 O6 1.914(4) 2_646 ? 
Zn2 O2 1.937(4) 2_556 ? 
Zn2 O9 1.976(4) 1_455 ? 
Zn2 O3 2.006(4) . ? 
V1 O5 1.591(5) . ? 
V1 O7 1.941(4) . ? 
V1 O8 1.956(4) 2_646 ? 
V1 O3 2.026(4) . ? 
V1 O4 2.040(4) . ? 
V1 P1 2.718(3) . ? 
P1 O1 1.508(5) . ? 
P1 O2 1.521(4) . ? 
P1 O4 1.573(4) . ? 
P1 O3 1.576(4) . ? 
P2 O7 1.539(5) . ? 
P2 O6 1.541(4) . ? 
P2 O8 1.555(5) . ? 
P2 O9 1.575(4) . ? 
N1 C1 1.327(8) . ? 
N1 C5 1.369(8) . ? 
N2 C12 1.352(9) . ? 
N2 C9 1.364(8) . ? 
O2 Zn2 1.937(4) 2_556 ? 
O4 Zn1 2.041(4) 2_656 ? 
O6 Zn2 1.914(4) 2_646 ? 
O8 V1 1.956(4) 2_646 ? 
O9 Zn2 1.976(4) 1_655 ? 
O9 Zn1 2.123(4) 2_656 ? 
C1 C2 1.390(10) . ? 
C2 C3 1.378(12) . ? 
C3 C4 1.429(11) . ? 
C4 C5 1.396(10) . ? 
C4 C6 1.439(11) . ? 
C5 C9 1.456(9) . ? 
C6 C7 1.343(12) . ? 
C7 C8 1.426(11) . ? 
C8 C9 1.405(9) . ? 
C8 C10 1.414(11) . ? 
C10 C11 1.378(11) . ? 
C11 C12 1.400(10) . ? 

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 
_geom_angle_publ_flag 
O1 Zn1 O4 115.88(19) . 2_656 ? 
O1 Zn1 N2 129.6(2) . . ? 
O4 Zn1 N2 113.4(2) 2_656 . ? 
O1 Zn1 O9 94.27(18) . 2_656 ? 
O4 Zn1 O9 91.00(17) 2_656 2_656 ? 
N2 Zn1 O9 94.8(2) . 2_656 ? 
O1 Zn1 N1 91.6(2) . . ? 
O4 Zn1 N1 89.86(19) 2_656 . ? 
N2 Zn1 N1 78.5(2) . . ? 
O9 Zn1 N1 173.03(19) 2_656 . ? 
O6 Zn2 O2 119.71(19) 2_646 2_556 ? 
O6 Zn2 O9 113.98(19) 2_646 1_455 ? 
O2 Zn2 O9 105.01(18) 2_556 1_455 ? 
O6 Zn2 O3 101.32(19) 2_646 . ? 
O2 Zn2 O3 105.16(18) 2_556 . ? 
O9 Zn2 O3 111.30(19) 1_455 . ? 
O5 V1 O7 103.9(2) . . ? 
O5 V1 O8 108.8(2) . 2_646 ? 
O7 V1 O8 92.85(19) . 2_646 ? 
O5 V1 O3 107.1(2) . . ? 
O7 V1 O3 146.42(19) . . ? 
O8 V1 O3 89.13(19) 2_646 . ? 
O5 V1 O4 110.3(2) . . ? 
O7 V1 O4 87.33(18) . . ? 
O8 V1 O4 139.6(2) 2_646 . ? 
O3 V1 O4 70.18(17) . . ? 
O5 V1 P1 114.30(19) . . ? 
O7 V1 P1 118.08(14) . . ? 
O8 V1 P1 116.32(15) 2_646 . ? 
O3 V1 P1 35.13(12) . . ? 
O4 V1 P1 35.08(13) . . ? 
O1 P1 O2 113.4(3) . . ? 
O1 P1 O4 112.4(3) . . ? 
O2 P1 O4 111.4(3) . . ? 
O1 P1 O3 111.1(3) . . ? 
O2 P1 O3 111.5(3) . . ? 
O4 P1 O3 95.8(2) . . ? 
O1 P1 V1 121.6(2) . . ? 
O2 P1 V1 125.09(19) . . ? 
O4 P1 V1 48.19(16) . . ? 
O3 P1 V1 47.69(16) . . ? 
O7 P2 O6 109.2(3) . . ? 
O7 P2 O8 110.7(3) . . ? 
O6 P2 O8 113.0(2) . . ? 
O7 P2 O9 108.2(2) . . ? 
O6 P2 O9 108.4(2) . . ? 
O8 P2 O9 107.2(2) . . ? 
C1 N1 C5 117.4(6) . . ? 
C1 N1 Zn1 129.8(5) . . ? 
C5 N1 Zn1 112.3(4) . . ? 
C12 N2 C9 117.5(6) . . ? 
C12 N2 Zn1 127.9(5) . . ? 
C9 N2 Zn1 114.6(4) . . ? 
P1 O1 Zn1 139.8(3) . . ? 
P1 O2 Zn2 122.3(3) . 2_556 ? 
P1 O3 Zn2 132.5(3) . . ? 
P1 O3 V1 97.2(2) . . ? 
Zn2 O3 V1 126.4(2) . . ? 
P1 O4 Zn1 136.7(3) . 2_656 ? 
P1 O4 V1 96.7(2) . . ? 
Zn1 O4 V1 126.5(2) 2_656 . ? 
P2 O6 Zn2 124.9(3) . 2_646 ? 
P2 O7 V1 133.8(3) . . ? 
P2 O8 V1 138.0(3) . 2_646 ? 
P2 O9 Zn2 119.3(2) . 1_655 ? 
P2 O9 Zn1 124.2(2) . 2_656 ? 
Zn2 O9 Zn1 116.2(2) 1_655 2_656 ? 
N1 C1 C2 123.6(7) . . ? 
C3 C2 C1 119.3(7) . . ? 
C2 C3 C4 119.1(7) . . ? 
C5 C4 C3 116.7(7) . . ? 
C5 C4 C6 119.8(7) . . ? 
C3 C4 C6 123.5(7) . . ? 
N1 C5 C4 123.7(6) . . ? 
N1 C5 C9 116.7(6) . . ? 
C4 C5 C9 119.5(6) . . ? 
C7 C6 C4 120.8(7) . . ? 
C6 C7 C8 121.1(7) . . ? 
C9 C8 C10 116.2(7) . . ? 
C9 C8 C7 120.2(7) . . ? 
C10 C8 C7 123.6(7) . . ? 
N2 C9 C8 124.7(7) . . ? 
N2 C9 C5 116.7(6) . . ? 
C8 C9 C5 118.6(6) . . ? 
C11 C10 C8 119.3(7) . . ? 
C10 C11 C12 120.9(7) . . ? 
N2 C12 C11 121.3(7) . . ? 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.844 
_refine_diff_density_min   -0.799 
_refine_diff_density_rms    0.158 

#_eof
#End of Crystallographic Information File