A novel one-dimensional chain built of vanadyl ions and pyrazine-2,5-dicarboxylate.
Lankelma, Marianne; de Boer, Jeroen; Ferbinteanu, Marilena; Dantas Ramos, André Luis; Tanasa, Radu; Rothenberg, Gadi; Tanase, Stefania; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11380–11387; doi:10.1039/c5dt01628b

data_7035130
_publ_section_title
;
 A novel one-dimensional chain built of vanadyl ions and
 pyrazine-2,5-dicarboxylate.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11380
_journal_page_last               11387
_journal_paper_doi               10.1039/c5dt01628b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H16 N4 O16 V2'
_chemical_formula_sum            'C12 H16 N4 O16 V2'
_chemical_formula_weight         574.16
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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_update_record
;
2013-06-06 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                65.79(9)
_cell_angle_beta                 87.94(12)
_cell_angle_gamma                85.27(9)
_cell_formula_units_Z            1
_cell_length_a                   6.783(3)
_cell_length_b                   8.810(2)
_cell_length_c                   9.363(7)
_cell_measurement_reflns_used    1313
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     508.6(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4885
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown-reddish
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             290.00
_exptl_crystal_size_max          5.000
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.870
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1140 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.19(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.577
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1164P)^2^+0.4552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2637
_reflns_number_gt                2069
_reflns_number_total             3328
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt01628b2.cif
_cod_data_source_block           MC59003STG
_cod_depositor_comments          'Adding full bibliography for 7035130.cif.'
_cod_database_code               7035130
_audit_block_doi                 10.5517/cc10ndxz