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_7012629
_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 H17 Cu1.5 N6 O14 V4'
_chemical_formula_weight         840.45
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.368(3)
_cell_length_b                   25.739(5)
_cell_length_c                   14.813(3)
_cell_measurement_reflns_used    6829
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      1.58
_cell_volume                     5478.1(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Burker 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 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55576
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_type   mulit-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                4839
_reflns_number_total             6829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212458k.txt
_cod_data_source_block           pbcn
_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_cell_volume        5478.3(17)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C18 H17 Cu1.50 N6 O14 V4'
_cod_database_code               7012629