#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010809.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_7010809
loop_
_publ_author_name
'Robert C. Finn'
'Jon Zubieta'
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of organically
 templated zinc vanadium phosphates: [Zn(2,2'-bipyridine)(VO2)(PO4)],
 [Zn(2,2':6',2″-terpyridine)(VO2)(PO4)], and
 [Zn(1,10-phenanthroline)(ZnVO)(PO4)2]
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              856
_journal_page_last               861
_journal_paper_doi               10.1039/b103994f
_journal_year                    2002
_chemical_formula_sum            'C12 H8 N2 O9 P2 V Zn2'
_chemical_formula_weight         567.82
_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                81.4210(10)
_cell_angle_beta                 71.3010(10)
_cell_angle_gamma                74.9980(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9657(3)
_cell_length_b                   9.0824(4)
_cell_length_c                   11.8322(5)
_cell_measurement_temperature    88(2)
_cell_volume                     781.16(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5337
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    3.895
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             558
_refine_diff_density_max         0.752
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0331
_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)+(0.0539P)²+1.5137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                3346
_reflns_number_total             3633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103994f.txt
_cod_data_source_block           compound(3)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010809
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.06229(4) 0.87913(4) 0.17356(3) 0.00771(10) Uani 1 1 d . . .
Zn2 Zn 1.47959(4) 0.74885(4) -0.03138(3) 0.00750(10) Uani 1 1 d . . .
V1 V 0.78120(7) 0.63377(6) 0.15032(5) 0.00881(12) Uani 1 1 d . . .
P1 P 0.72428(10) 0.92340(8) 0.05259(7) 0.00705(15) Uani 1 1 d . . .
P2 P 1.21530(10) 0.53933(8) 0.07373(7) 0.00670(15) Uani 1 1 d . . .
O1 O 1.2523(3) 0.6995(2) 0.07608(19) 0.0084(4) Uani 1 1 d . . .
O2 O 0.8598(3) 0.8339(2) 0.12397(19) 0.0089(4) Uani 1 1 d . . .
O3 O 0.5945(3) 1.0594(2) 0.11663(19) 0.0092(4) Uani 1 1 d . . .
O4 O 0.8211(3) 0.9624(2) -0.07598(19) 0.0120(4) Uani 1 1 d . . .
O5 O 0.6263(3) 0.7899(2) 0.06316(19) 0.0089(4) Uani 1 1 d . . .
O6 O 0.6559(3) 0.6106(3) 0.2844(2) 0.0150(5) Uani 1 1 d . . .
O7 O 1.0246(3) 0.5345(2) 0.15776(19) 0.0099(4) Uani 1 1 d . . .
O8 O 1.2253(3) 0.5223(2) -0.05611(19) 0.0101(4) Uani 1 1 d . . .
O9 O 1.3560(3) 0.4172(2) 0.11852(19) 0.0091(4) Uani 1 1 d . . .
N1 N 0.8663(3) 1.0406(3) 0.2917(2) 0.0100(5) Uani 1 1 d . . .
N2 N 1.0793(3) 0.7715(3) 0.3389(2) 0.0100(5) Uani 1 1 d . . .
C1 C 0.7653(4) 1.1749(4) 0.2654(3) 0.0120(6) Uani 1 1 d . . .
H1 H 0.7921 1.2162 0.1866 0.014 Uiso 1 1 calc R . .
C2 C 0.6197(4) 1.2561(4) 0.3522(3) 0.0148(6) Uani 1 1 d . . .
H2 H 0.5488 1.3479 0.3305 0.018 Uiso 1 1 calc R . .
C3 C 0.5827(4) 1.1993(4) 0.4695(3) 0.0154(6) Uani 1 1 d . . .
H3 H 0.4860 1.2519 0.5278 0.018 Uiso 1 1 calc R . .
C4 C 0.6924(4) 1.0600(4) 0.5013(3) 0.0120(6) Uani 1 1 d . . .
C5 C 0.8302(4) 0.9843(3) 0.4082(3) 0.0106(6) Uani 1 1 d . . .
C6 C 0.6712(4) 0.9951(4) 0.6220(3) 0.0157(6) Uani 1 1 d . . .
H6 H 0.5793 1.0448 0.6843 0.019 Uiso 1 1 calc R . .
C7 C 0.7832(4) 0.8624(4) 0.6464(3) 0.0150(6) Uani 1 1 d . . .
H7 H 0.7673 0.8225 0.7253 0.018 Uiso 1 1 calc R . .
C8 C 0.9255(4) 0.7826(4) 0.5526(3) 0.0125(6) Uani 1 1 d . . .
C9 C 0.9483(4) 0.8411(3) 0.4327(3) 0.0099(6) Uani 1 1 d . . .
C10 C 1.0497(5) 0.6463(4) 0.5736(3) 0.0150(6) Uani 1 1 d . . .
H10 H 1.0402 0.6023 0.6510 0.018 Uiso 1 1 calc R . .
C11 C 1.1846(5) 0.5801(4) 0.4776(3) 0.0160(6) Uani 1 1 d . . .
H11 H 1.2693 0.4922 0.4901 0.019 Uiso 1 1 calc R . .
C12 C 1.1947(4) 0.6447(4) 0.3614(3) 0.0142(6) Uani 1 1 d . . .
H12 H 1.2855 0.5971 0.2977 0.017 Uiso 1 1 calc R . .
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'
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
O4 Zn1 O2 116.20(9) 2_775 . ?
O4 Zn1 N2 130.06(10) 2_775 . ?
O2 Zn1 N2 112.84(9) . . ?
O4 Zn1 O1 94.32(8) 2_775 . ?
O2 Zn1 O1 90.65(8) . . ?
N2 Zn1 O1 93.99(9) . . ?
O4 Zn1 N1 91.93(9) 2_775 . ?
O2 Zn1 N1 89.94(9) . . ?
N2 Zn1 N1 79.09(10) . . ?
O1 Zn1 N1 172.71(9) . . ?
O9 Zn2 O3 119.47(9) 2_865 2_775 ?
O9 Zn2 O1 114.21(9) 2_865 . ?
O3 Zn2 O1 105.26(9) 2_775 . ?
O9 Zn2 O5 101.29(9) 2_865 1_655 ?
O3 Zn2 O5 105.95(9) 2_775 1_655 ?
O1 Zn2 O5 110.19(9) . 1_655 ?
O6 V1 O7 103.76(11) . . ?
O6 V1 O8 109.11(11) . 2_765 ?
O7 V1 O8 92.77(9) . 2_765 ?
O6 V1 O5 106.81(10) . . ?
O7 V1 O5 146.97(9) . . ?
O8 V1 O5 88.89(9) 2_765 . ?
O6 V1 O2 110.82(11) . . ?
O7 V1 O2 87.03(9) . . ?
O8 V1 O2 138.90(9) 2_765 . ?
O5 V1 O2 70.71(8) . . ?
O6 V1 P1 114.59(9) . . ?
O7 V1 P1 118.15(7) . . ?
O8 V1 P1 115.91(7) 2_765 . ?
O5 V1 P1 35.42(6) . . ?
O2 V1 P1 35.33(6) . . ?
O4 P1 O3 113.58(12) . . ?
O4 P1 O2 112.21(12) . . ?
O3 P1 O2 111.54(12) . . ?
O4 P1 O5 110.82(12) . . ?
O3 P1 O5 111.34(12) . . ?
O2 P1 O5 96.07(11) . . ?
O4 P1 V1 121.21(9) . . ?
O3 P1 V1 125.20(9) . . ?
O2 P1 V1 48.13(8) . . ?
O5 P1 V1 48.01(8) . . ?
O9 P2 O7 109.27(12) . . ?
O9 P2 O8 112.96(12) . . ?
O7 P2 O8 110.32(12) . . ?
O9 P2 O1 108.60(12) . . ?
O7 P2 O1 108.56(12) . . ?
O8 P2 O1 106.99(12) . . ?
P2 O1 Zn2 118.94(12) . . ?
P2 O1 Zn1 124.49(12) . . ?
Zn2 O1 Zn1 116.23(10) . . ?
P1 O2 V1 96.54(10) . . ?
P1 O2 Zn1 136.03(13) . . ?
V1 O2 Zn1 127.36(10) . . ?
P1 O3 Zn2 121.97(13) . 2_775 ?
P1 O4 Zn1 139.68(14) . 2_775 ?
P1 O5 Zn2 132.09(13) . 1_455 ?
P1 O5 V1 96.57(10) . . ?
Zn2 O5 V1 126.89(10) 1_455 . ?
P2 O7 V1 133.45(13) . . ?
P2 O8 V1 138.40(13) . 2_765 ?
P2 O9 Zn2 125.40(13) . 2_865 ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Zn1 129.0(2) . . ?
C5 N1 Zn1 112.2(2) . . ?
C12 N2 C9 118.4(3) . . ?
C12 N2 Zn1 128.3(2) . . ?
C9 N2 Zn1 113.2(2) . . ?
N1 C1 C2 122.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C2 C3 C4 119.6(3) . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C6 119.2(3) . . ?
C3 C4 C6 123.9(3) . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 C9 116.1(3) . . ?
C4 C5 C9 120.5(3) . . ?
C7 C6 C4 120.9(3) . . ?
C6 C7 C8 121.0(3) . . ?
C9 C8 C10 117.0(3) . . ?
C9 C8 C7 119.8(3) . . ?
C10 C8 C7 123.2(3) . . ?
N2 C9 C8 123.2(3) . . ?
N2 C9 C5 118.2(3) . . ?
C8 C9 C5 118.6(3) . . ?
C11 C10 C8 118.8(3) . . ?
C10 C11 C12 120.2(3) . . ?
N2 C12 C11 122.3(3) . . ?
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 O4 1.943(2) 2_775 ?
Zn1 O2 2.034(2) . ?
Zn1 N2 2.081(3) . ?
Zn1 O1 2.108(2) . ?
Zn1 N1 2.138(3) . ?
Zn2 O9 1.905(2) 2_865 ?
Zn2 O3 1.930(2) 2_775 ?
Zn2 O1 1.967(2) . ?
Zn2 O5 1.986(2) 1_655 ?
V1 O6 1.598(2) . ?
V1 O7 1.939(2) . ?
V1 O8 1.950(2) 2_765 ?
V1 O5 2.018(2) . ?
V1 O2 2.022(2) . ?
V1 P1 2.6970(9) . ?
P1 O4 1.504(2) . ?
P1 O3 1.511(2) . ?
P1 O2 1.570(2) . ?
P1 O5 1.573(2) . ?
P2 O9 1.526(2) . ?
P2 O7 1.533(2) . ?
P2 O8 1.542(2) . ?
P2 O1 1.563(2) . ?
O3 Zn2 1.930(2) 2_775 ?
O4 Zn1 1.943(2) 2_775 ?
O5 Zn2 1.986(2) 1_455 ?
O8 V1 1.950(2) 2_765 ?
O9 Zn2 1.905(2) 2_865 ?
N1 C1 1.331(4) . ?
N1 C5 1.362(4) . ?
N2 C12 1.326(4) . ?
N2 C9 1.359(4) . ?
C1 C2 1.401(4) . ?
C2 C3 1.372(5) . ?
C3 C4 1.415(5) . ?
C4 C5 1.397(4) . ?
C4 C6 1.436(4) . ?
C5 C9 1.446(4) . ?
C6 C7 1.356(5) . ?
C7 C8 1.432(5) . ?
C8 C9 1.410(4) . ?
C8 C10 1.416(5) . ?
C10 C11 1.376(5) . ?
C11 C12 1.398(5) . ?
