Peroxido Complexes of Vanadium(V) as Ligands. Crystal Structures of [Cd(NH3)6][{VO(O2)2(OH)}2{μ-Cd(NH3)4}] and [{VO(O2)2(Im)}2{μ-Cu(Im)4}] (Im = Imidazole).
Bystrický, Roman; Antal, Peter; Tatiersky, Jozef; Schwendt, Peter; Gyepes, Róbert; Zák, Zdirad; Inorganic chemistry 53 (2014) 5037–5043; doi:10.1021/ic500066p

data_4338317
_publ_section_title
;
 Peroxido Complexes of Vanadium(V) as Ligands. Crystal Structures of
 [Cd(NH3)6][{VO(O2)2(OH)}2{\m-Cd(NH3)4}] and [{VO(O2)2(Im)}2{\m-Cu(Im)4}]
 (Im = Imidazole).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5037
_journal_page_last               5043
_journal_paper_doi               10.1021/ic500066p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H24 Cu N12 O10 V2'
_chemical_formula_sum            'C18 H24 Cu N12 O10 V2'
_chemical_formula_weight         733.91
_chemical_name_systematic
; 
tetrakis(imidazole)bis[imidazoleoxidodiperoxidovanadato(V)]cadmium
;
_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           SHELXL-97
_cell_angle_alpha                87.287(2)
_cell_angle_beta                 66.7094(16)
_cell_angle_gamma                88.053(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3596(3)
_cell_length_b                   8.9885(3)
_cell_length_c                   9.9801(3)
_cell_measurement_reflns_used    3012
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     687.93(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12140
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.8358
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             371
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0322P)^2^+0.5146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                2696
_reflns_number_total             3145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500066p_si_001.cif
_cod_data_source_block           ra42
_cod_depositor_comments
'Adding full bibliography for 4338317--4338318.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338317