Solid state coordination chemistry: secondary metal‒ligand influences on the structures of vanadium oxides. Hydrothermal syntheses and structures of [Zn(tpytrz)2V2O6], [Zn3(tpytrz)2(H2O)2V6O18]·6H2O and [Cu3(tpytrz)2(H2O)2V8O23]·3H2O (tpytrz = 2,4,6-tri(4-pyridyl)-1,3,5-triazine)Electronic supplementary information (ESI) available: colour versions of Fig. 1‒3. See http://www.rsc.org/suppdata/dt/b2/b212458k/
Rarig, Jr., Randy S.; Zubieta, Jon; Dalton Transactions  (2003) 1861–; doi:10.1039/b212458k

data_7012627
_publ_section_title
;
 Solid state coordination chemistry: secondary metal--ligand influences
 on the structures of vanadium oxides. Hydrothermal syntheses and
 structures of [Zn(tpytrz)2V2O6], [Zn3(tpytrz)2(H2O)2V6O18]&#x00B7;6H2O
 and [Cu3(tpytrz)2(H2O)2V8O23]&#x00B7;3H2O (tpytrz =
 2,4,6-tri(4-pyridyl)-1,3,5-triazine)Electronic supplementary
 information (ESI) available: colour versions of Fig. 1--3. See
 http://www.rsc.org/suppdata/dt/b2/b212458k/
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1861
_journal_paper_doi               10.1039/b212458k
_journal_year                    2003
_chemical_formula_sum            'C18 H12 N6 O3 V Zn0.5'
_chemical_formula_weight         443.96
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.8249(11)
_cell_length_b                   81.248(6)
_cell_length_c                   5.3089(4)
_cell_measurement_reflns_used    5990
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      2.01
_cell_volume                     6825.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL and CrystalMAker 5.x'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'APEX CCD area detector'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       119
_diffrn_reflns_limit_k_min       -121
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            22301
_diffrn_reflns_theta_full        33.03
_diffrn_reflns_theta_max         33.03
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+13.2645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                5709
_reflns_number_total             5990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212458k.txt
_cod_data_source_block           fdd2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Fdd2
_cod_original_formula_sum        'C18 H12 N6 O3 V Zn0.50'
_cod_database_code               7012627