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_7010809
_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            '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/[\s^2^(Fo^2^)+(0.0539P)^2^+1.5137P] where P=(Fo^2^+2Fc^2^)/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