A three-dimensional heterometallic Cu^I^/V^IV^ 1,2-bis(1,2,4-triazol-4-yl)ethane framework: a new insight into the structure of vanadium oxyfluoride coordination hybrids
Sharga, Olena V.; Lysenko, Andrey B.; Krautscheid, Harald; Domasevitch, Konstantin V.; Acta Crystallographica Section C 66 (2010) m269–m272; doi:10.1107/S0108270110034323

data_2017872
_publ_section_title
;
 A three-dimensional heterometallic Cu^I^/V^IV^
 1,2-bis(1,2,4-triazol-4-yl)ethane framework: a new insight into the
 structure of vanadium oxyfluoride coordination hybrids
;
_journal_coeditor_code           SU3051
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m269
_journal_page_last               m272
_journal_paper_doi               10.1107/S0108270110034323
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 V2 F6 O2 (C6 H8 N6)2]'
_chemical_formula_moiety         'C12 H16 Cu2 F6 N12 O2 V2'
_chemical_formula_sum            'C12 H16 Cu2 F6 N12 O2 V2'
_chemical_formula_weight         703.33
_chemical_name_systematic
;
poly[bis[\m~4~-1,2-bis(1,2,4-triazol-4-yl)ethane]di-\m~2~-fluorido-\
tetrafluoridodi-\m~2~-oxido-dicopper(I)divanadium(IV)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.370(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1630(6)
_cell_length_b                   13.7698(10)
_cell_length_c                   12.4856(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.23
_cell_volume                     1038.77(16)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.70.01; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8977
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.7157
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                2157
_reflns_number_total             2499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017872
_cod_database_fobs_code          2017872