A new chain structure: <i>catena</i>-poly[4,4'-(ethane-1,2-diyl)dipyridinium bis[[aquadifluoridooxidovanadate]-μ-fluorido]]
Aldous, David W.; Slawin, Alexandra M. Z.; Lightfoot, Philip; Acta Crystallographica Section C 66 (2010) m130–m132; doi:10.1107/S010827011001156X

data_2017651
_publ_section_title
;
 A new chain structure:
 <i>catena</i>-poly[4,4'-(ethane-1,2-diyl)dipyridinium
 bis[[aquadifluoridooxidovanadate]-\m-fluorido]]
;
_journal_coeditor_code           GG3227
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m130
_journal_page_last               m132
_journal_paper_doi               10.1107/S010827011001156X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C12 H12 N2) [V2 F6 O2 (H2 O)2]'
_chemical_formula_moiety         'C12 H12 N2 2+ , 2H2 F3 O2 V -'
_chemical_formula_sum            'C12 H16 F6 N2 O4 V2'
_chemical_formula_weight         468.15
_chemical_name_systematic
;
<i>catena</i>-poly[4,4'-(ethane-1,2-diyl)dipyridinium
bis[[aquadifluoridooxidovanadate]-\m-fluorido]]
;
_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           SHELXL97
_cell_angle_alpha                62.92(2)
_cell_angle_beta                 82.30(3)
_cell_angle_gamma                87.60(4)
_cell_formula_units_Z            1
_cell_length_a                   3.7797(17)
_cell_length_b                   10.362(3)
_cell_length_c                   11.297(3)
_cell_measurement_reflns_used    1529
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.6
_cell_volume                     390.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2004)'
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Model? CCD area-detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Confocal optics'
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2526
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1215
_reflns_number_total             1385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3227.cif
_cod_data_source_block           I
_cod_database_code               2017651
_cod_database_fobs_code          2017651