#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010808.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_7010808
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            'C30 H22 N6 O12 P2 V2 Zn2'
_chemical_formula_weight         953.10
_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                93.0340(10)
_cell_angle_beta                 93.7660(10)
_cell_angle_gamma                105.4680(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4536(2)
_cell_length_b                   11.8867(2)
_cell_length_c                   13.99810(10)
_cell_measurement_temperature    89(2)
_cell_volume                     1668.27(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10526
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    2.135
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                5479
_reflns_number_total             7245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103994f.txt
_cod_data_source_block           compound(2)
_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_cell_volume        1668.27(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010808
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 0.31926(4) 0.43330(3) 1.07927(3) 0.00836(10) Uani 1 1 d . . .
Zn2 Zn 0.15900(4) 0.00644(4) 0.40495(3) 0.00949(10) Uani 1 1 d . . .
V1 V 0.24311(6) 0.40474(5) 0.63661(4) 0.01022(14) Uani 1 1 d . . .
V2 V 0.28113(6) 0.14980(5) 0.83750(4) 0.01042(14) Uani 1 1 d . . .
P1 P 0.38821(9) 0.42314(8) 0.85606(6) 0.01074(19) Uani 1 1 d . . .
P2 P 0.14281(9) 0.12313(8) 0.62113(6) 0.00949(19) Uani 1 1 d . . .
O1 O -0.0059(2) -0.0954(2) 0.34116(18) 0.0191(6) Uani 1 1 d . . .
O2 O 0.1567(2) 0.0334(2) 0.54362(16) 0.0127(5) Uani 1 1 d . . .
O3 O 0.1808(3) 0.2486(2) 0.58587(18) 0.0288(7) Uani 1 1 d . . .
O4 O 0.3746(3) 0.4702(2) 0.58541(18) 0.0215(6) Uani 1 1 d . . .
O5 O 0.1315(3) 0.4739(3) 0.61479(19) 0.0248(7) Uani 1 1 d . . .
O6 O 0.2816(2) 0.4101(2) 0.76948(17) 0.0143(5) Uani 1 1 d . . .
O7 O 0.4027(2) 0.2967(2) 0.86976(17) 0.0141(5) Uani 1 1 d . . .
O8 O 0.3474(3) 0.0496(2) 0.87548(18) 0.0205(6) Uani 1 1 d . . .
O9 O 0.1419(3) 0.1392(2) 0.88649(17) 0.0149(6) Uani 1 1 d . . .
O10 O 0.2497(2) 0.1248(2) 0.70562(16) 0.0142(5) Uani 1 1 d . . .
O11 O 0.3367(2) 0.4707(2) 0.94487(16) 0.0119(5) Uani 1 1 d . . .
O12 O 0.4784(2) 0.4997(2) 1.16840(16) 0.0145(5) Uani 1 1 d . . .
N1 N 0.3371(4) 0.2572(3) 1.0845(2) 0.0184(7) Uani 1 1 d . . .
N2 N 0.1262(3) 0.3321(3) 1.0982(2) 0.0120(6) Uani 1 1 d . . .
N3 N 0.2117(3) 0.5598(3) 1.1207(2) 0.0123(6) Uani 1 1 d . . .
N4 N 0.1504(3) 0.1752(3) 0.3597(2) 0.0127(6) Uani 1 1 d . . .
N5 N 0.3500(3) 0.0802(3) 0.36378(19) 0.0102(6) Uani 1 1 d . . .
N6 N 0.2584(3) -0.1334(3) 0.4141(2) 0.0111(6) Uani 1 1 d . . .
C1 C 0.4531(5) 0.2280(4) 1.0821(3) 0.0282(11) Uani 1 1 d . . .
H1 H 0.5310 0.2861 1.0756 0.034 Uiso 1 1 calc R . .
C2 C 0.4593(7) 0.1132(5) 1.0889(3) 0.0446(16) Uani 1 1 d . . .
H2 H 0.5402 0.0948 1.0871 0.054 Uiso 1 1 calc R . .
C3 C 0.3436(8) 0.0271(5) 1.0985(3) 0.056(2) Uani 1 1 d . . .
H3 H 0.3458 -0.0503 1.1019 0.067 Uiso 1 1 calc R . .
C4 C 0.2248(6) 0.0558(4) 1.1029(3) 0.0418(14) Uani 1 1 d . . .
H4 H 0.1468 -0.0011 1.1116 0.050 Uiso 1 1 calc R . .
C5 C 0.2237(5) 0.1720(3) 1.0942(2) 0.0218(9) Uani 1 1 d . . .
C6 C 0.1017(4) 0.2149(3) 1.0948(2) 0.0209(9) Uani 1 1 d . . .
C7 C -0.0290(5) 0.1439(4) 1.0948(3) 0.0370(13) Uani 1 1 d . . .
H7 H -0.0469 0.0629 1.0939 0.044 Uiso 1 1 calc R . .
C8 C -0.1311(5) 0.1985(5) 1.0961(3) 0.0463(15) Uani 1 1 d . . .
H8 H -0.2189 0.1531 1.0935 0.056 Uiso 1 1 calc R . .
C9 C -0.1047(4) 0.3188(5) 1.1012(3) 0.0331(12) Uani 1 1 d . . .
H9 H -0.1734 0.3548 1.1028 0.040 Uiso 1 1 calc R . .
C10 C 0.0288(4) 0.3856(4) 1.1039(2) 0.0174(8) Uani 1 1 d . . .
C11 C 0.0779(4) 0.5149(4) 1.1218(2) 0.0164(8) Uani 1 1 d . . .
C12 C -0.0045(5) 0.5854(4) 1.1469(3) 0.0303(11) Uani 1 1 d . . .
H12 H -0.0964 0.5544 1.1431 0.036 Uiso 1 1 calc R . .
C13 C 0.0532(5) 0.7026(5) 1.1775(3) 0.0359(13) Uani 1 1 d . . .
H13 H 0.0003 0.7505 1.1956 0.043 Uiso 1 1 calc R . .
C14 C 0.1901(5) 0.7469(4) 1.1808(3) 0.0278(10) Uani 1 1 d . . .
H14 H 0.2312 0.8238 1.2035 0.033 Uiso 1 1 calc R . .
C15 C 0.2647(4) 0.6733(3) 1.1491(3) 0.0200(9) Uani 1 1 d . . .
H15 H 0.3561 0.7045 1.1476 0.024 Uiso 1 1 calc R . .
C16 C 0.0440(4) 0.2187(3) 0.3632(2) 0.0163(8) Uani 1 1 d . . .
H16 H -0.0375 0.1682 0.3743 0.020 Uiso 1 1 calc R . .
C17 C 0.0505(4) 0.3358(3) 0.3508(3) 0.0184(8) Uani 1 1 d . . .
H17 H -0.0245 0.3635 0.3542 0.022 Uiso 1 1 calc R . .
C18 C 0.1726(4) 0.4096(3) 0.3334(2) 0.0197(9) Uani 1 1 d . . .
H18 H 0.1802 0.4879 0.3243 0.024 Uiso 1 1 calc R . .
C19 C 0.2833(4) 0.3669(3) 0.3296(2) 0.0175(8) Uani 1 1 d . . .
H19 H 0.3654 0.4162 0.3183 0.021 Uiso 1 1 calc R . .
C20 C 0.2698(4) 0.2489(3) 0.3430(2) 0.0133(8) Uani 1 1 d . . .
C21 C 0.3822(4) 0.1928(3) 0.3409(2) 0.0123(7) Uani 1 1 d . . .
C22 C 0.5109(4) 0.2492(3) 0.3187(3) 0.0167(8) Uani 1 1 d . . .
H22 H 0.5328 0.3265 0.3025 0.020 Uiso 1 1 calc R . .
C23 C 0.6059(4) 0.1855(4) 0.3216(3) 0.0193(8) Uani 1 1 d . . .
H23 H 0.6924 0.2206 0.3071 0.023 Uiso 1 1 calc R . .
C24 C 0.5713(4) 0.0693(3) 0.3462(2) 0.0158(8) Uani 1 1 d . . .
H24 H 0.6342 0.0267 0.3482 0.019 Uiso 1 1 calc R . .
C25 C 0.4413(4) 0.0185(3) 0.3676(2) 0.0119(7) Uani 1 1 d . . .
C26 C 0.3893(3) -0.1032(3) 0.3974(2) 0.0108(7) Uani 1 1 d . . .
C27 C 0.4669(4) -0.1815(3) 0.4079(3) 0.0160(8) Uani 1 1 d . . .
H27 H 0.5554 -0.1610 0.3934 0.019 Uiso 1 1 calc R . .
C28 C 0.4091(4) -0.2916(3) 0.4406(3) 0.0178(8) Uani 1 1 d . . .
H28 H 0.4596 -0.3444 0.4498 0.021 Uiso 1 1 calc R . .
C29 C 0.2751(4) -0.3214(3) 0.4593(3) 0.0159(8) Uani 1 1 d . . .
H29 H 0.2353 -0.3936 0.4819 0.019 Uiso 1 1 calc R . .
C30 C 0.2024(4) -0.2409(3) 0.4434(2) 0.0138(8) Uani 1 1 d . . .
H30 H 0.1123 -0.2617 0.4532 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
O11 Zn1 O12 115.90(10) . . ?
O11 Zn1 N2 111.08(11) . . ?
O12 Zn1 N2 132.97(10) . . ?
O11 Zn1 N1 105.67(10) . . ?
O12 Zn1 N1 93.36(12) . . ?
N2 Zn1 N1 75.44(13) . . ?
O11 Zn1 N3 97.75(10) . . ?
O12 Zn1 N3 96.50(11) . . ?
N2 Zn1 N3 75.13(12) . . ?
N1 Zn1 N3 147.40(12) . . ?
O1 Zn2 O2 114.54(11) . . ?
O1 Zn2 N5 135.11(11) . . ?
O2 Zn2 N5 109.88(11) . . ?
O1 Zn2 N4 101.48(12) . . ?
O2 Zn2 N4 100.23(10) . . ?
N5 Zn2 N4 76.30(11) . . ?
O1 Zn2 N6 94.27(11) . . ?
O2 Zn2 N6 94.98(10) . . ?
N5 Zn2 N6 75.39(11) . . ?
N4 Zn2 N6 151.04(11) . . ?
O5 V1 O4 107.48(14) . . ?
O5 V1 O6 108.93(12) . . ?
O4 V1 O6 110.46(13) . . ?
O5 V1 O3 110.18(15) . . ?
O4 V1 O3 109.64(14) . . ?
O6 V1 O3 110.11(11) . . ?
O8 V2 O9 109.11(13) . . ?
O8 V2 O10 107.80(12) . . ?
O9 V2 O10 110.25(12) . . ?
O8 V2 O7 108.40(13) . . ?
O9 V2 O7 111.40(12) . . ?
O10 V2 O7 109.79(11) . . ?
O12 P1 O11 113.12(14) 2_667 . ?
O12 P1 O6 109.87(13) 2_667 . ?
O11 P1 O6 108.41(14) . . ?
O12 P1 O7 108.59(14) 2_667 . ?
O11 P1 O7 110.59(13) . . ?
O6 P1 O7 106.01(14) . . ?
O1 P2 O2 113.46(15) 2_556 . ?
O1 P2 O3 110.53(17) 2_556 . ?
O2 P2 O3 111.12(14) . . ?
O1 P2 O10 109.22(14) 2_556 . ?
O2 P2 O10 106.78(13) . . ?
O3 P2 O10 105.33(15) . . ?
P2 O1 Zn2 126.87(15) 2_556 . ?
P2 O2 Zn2 142.63(15) . . ?
P2 O3 V1 139.40(16) . . ?
P1 O6 V1 148.30(16) . . ?
P1 O7 V2 130.33(16) . . ?
P2 O10 V2 142.02(15) . . ?
P1 O11 Zn1 137.29(15) . . ?
P1 O12 Zn1 126.79(14) 2_667 . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Zn1 124.2(3) . . ?
C5 N1 Zn1 116.8(3) . . ?
C10 N2 C6 122.1(3) . . ?
C10 N2 Zn1 118.7(3) . . ?
C6 N2 Zn1 118.9(3) . . ?
C15 N3 C11 118.2(3) . . ?
C15 N3 Zn1 126.8(3) . . ?
C11 N3 Zn1 114.9(2) . . ?
C16 N4 C20 118.5(3) . . ?
C16 N4 Zn2 125.3(3) . . ?
C20 N4 Zn2 115.2(2) . . ?
C25 N5 C21 121.4(3) . . ?
C25 N5 Zn2 119.9(2) . . ?
C21 N5 Zn2 118.5(2) . . ?
C30 N6 C26 119.4(3) . . ?
C30 N6 Zn2 124.7(2) . . ?
C26 N6 Zn2 115.6(2) . . ?
N1 C1 C2 121.8(5) . . ?
C3 C2 C1 118.9(5) . . ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C5 118.7(5) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 124.5(4) . . ?
N2 C6 C7 120.4(4) . . ?
N2 C6 C5 114.2(3) . . ?
C7 C6 C5 125.4(4) . . ?
C8 C7 C6 117.8(4) . . ?
C9 C8 C7 121.3(4) . . ?
C8 C9 C10 118.3(5) . . ?
N2 C10 C9 120.0(4) . . ?
N2 C10 C11 113.8(3) . . ?
C9 C10 C11 126.0(4) . . ?
N3 C11 C12 121.5(4) . . ?
N3 C11 C10 115.2(3) . . ?
C12 C11 C10 123.0(4) . . ?
C13 C12 C11 119.1(4) . . ?
C14 C13 C12 119.2(4) . . ?
C13 C14 C15 118.4(4) . . ?
N3 C15 C14 123.4(4) . . ?
N4 C16 C17 123.1(4) . . ?
C18 C17 C16 117.6(4) . . ?
C19 C18 C17 120.3(4) . . ?
C18 C19 C20 119.0(4) . . ?
N4 C20 C19 121.4(3) . . ?
N4 C20 C21 114.6(3) . . ?
C19 C20 C21 124.0(3) . . ?
N5 C21 C22 121.1(3) . . ?
N5 C21 C20 114.3(3) . . ?
C22 C21 C20 124.6(3) . . ?
C21 C22 C23 117.9(4) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 118.9(3) . . ?
N5 C25 C24 120.4(3) . . ?
N5 C25 C26 114.1(3) . . ?
C24 C25 C26 125.6(3) . . ?
N6 C26 C27 121.4(3) . . ?
N6 C26 C25 114.8(3) . . ?
C27 C26 C25 123.8(3) . . ?
C26 C27 C28 118.8(3) . . ?
C29 C28 C27 119.4(3) . . ?
C30 C29 C28 118.6(3) . . ?
N6 C30 C29 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 O11 1.965(2) . ?
Zn1 O12 1.967(2) . ?
Zn1 N2 2.097(3) . ?
Zn1 N1 2.155(3) . ?
Zn1 N3 2.182(3) . ?
Zn2 O1 1.950(3) . ?
Zn2 O2 1.953(2) . ?
Zn2 N5 2.088(3) . ?
Zn2 N4 2.158(3) . ?
Zn2 N6 2.187(3) . ?
V1 O5 1.619(3) . ?
V1 O4 1.621(3) . ?
V1 O6 1.871(2) . ?
V1 O3 1.878(3) . ?
V2 O8 1.624(2) . ?
V2 O9 1.627(2) . ?
V2 O10 1.848(2) . ?
V2 O7 1.877(3) . ?
P1 O12 1.522(3) 2_667 ?
P1 O11 1.527(2) . ?
P1 O6 1.564(3) . ?
P1 O7 1.571(3) . ?
P2 O1 1.517(3) 2_556 ?
P2 O2 1.522(2) . ?
P2 O3 1.554(3) . ?
P2 O10 1.569(3) . ?
O1 P2 1.517(3) 2_556 ?
O12 P1 1.522(2) 2_667 ?
N1 C1 1.350(5) . ?
N1 C5 1.357(5) . ?
N2 C10 1.342(5) . ?
N2 C6 1.345(5) . ?
N3 C15 1.342(5) . ?
N3 C11 1.359(5) . ?
N4 C16 1.348(5) . ?
N4 C20 1.363(5) . ?
N5 C25 1.350(4) . ?
N5 C21 1.352(4) . ?
N6 C30 1.354(4) . ?
N6 C26 1.359(4) . ?
C1 C2 1.391(6) . ?
C2 C3 1.380(8) . ?
C3 C4 1.376(8) . ?
C4 C5 1.397(6) . ?
C5 C6 1.495(6) . ?
C6 C7 1.401(6) . ?
C7 C8 1.390(7) . ?
C8 C9 1.378(7) . ?
C9 C10 1.406(5) . ?
C10 C11 1.487(6) . ?
C11 C12 1.399(5) . ?
C12 C13 1.395(7) . ?
C13 C14 1.384(7) . ?
C14 C15 1.392(5) . ?
C16 C17 1.397(5) . ?
C17 C18 1.387(6) . ?
C18 C19 1.384(5) . ?
C19 C20 1.396(5) . ?
C20 C21 1.498(5) . ?
C21 C22 1.398(5) . ?
C22 C23 1.399(5) . ?
C23 C24 1.399(5) . ?
C24 C25 1.392(5) . ?
C25 C26 1.495(5) . ?
C26 C27 1.396(5) . ?
C27 C28 1.403(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.388(5) . ?
