Poly[octakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)octa-μ-oxido-tetraoxidodicopper(II)tetravanadate(V)]
Chanthee, Songwuit; Saesong, Tongchai; Saphu, Watcharin; Chainok, Kittipong; Krachodnok, Samroeng; Acta Crystallographica Section E 68 (2012) m362–m363; doi:10.1107/S1600536812008252

data_2234258
_publ_section_title
;
 Poly[octakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)octa-\m-oxido-tetraoxidodicopper(II)tetravanadate(V)]
;
_journal_coeditor_code           HY2518
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m362
_journal_page_last               m363
_journal_paper_doi               10.1107/S1600536812008252
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 V4 O12 (C3 H4 N2)8]'
_chemical_formula_moiety         'C24 H32 Cu2 N16 O12 V4'
_chemical_formula_sum            'C24 H32 Cu2 N16 O12 V4'
_chemical_formula_weight         1067.52
_chemical_name_systematic
;
Poly[octakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)octa-\m-oxido-
tetraoxidodicopper(II)tetravanadate(V)]
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1761(6)
_cell_length_b                   16.5092(9)
_cell_length_c                   12.0372(7)
_cell_measurement_reflns_used    3583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.40
_cell_volume                     1963.50(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11719
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0408P)^2^+0.1105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                3830
_reflns_number_total             4370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2518.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234258
_cod_database_fobs_code          2234258