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]
Robert C. Finn; Jon Zubieta; J. Chem. Soc., Dalton Trans.  (2002) 856–861; doi:10.1039/b103994f

data_7010807
_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&#x2033;-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            'C20 H16 N4 O12 P2 V2 Zn2'
_chemical_formula_weight         798.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 104.7440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7860(3)
_cell_length_b                   17.2896(7)
_cell_length_c                   9.7897(4)
_cell_measurement_temperature    90(2)
_cell_volume                     1274.46(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8421
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.770
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0263
_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/[\s^2^(Fo^2^)+(0.0311P)^2^+0.8781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                2639
_reflns_number_total             3059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103994f.txt
_cod_data_source_block           compound(1)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7010807