Aqueous V(V)-Peroxo-Amino Acid Chemistry. Synthesis, Structural and Spectroscopic Characterization of Unusual Ternary Dinuclear Tetraperoxo Vanadium(V)-Glycine Complexes
C. Gabriel; M. Kaliva; J. Venetis; P. Baran; I. Rodriguez-Escudero; G. Voyiatzis; M. Zervou; A. Salifoglou; Inorganic Chemistry 48 (2009) 476–487; doi:10.1021/ic801427b

data_4301194
_publ_section_title
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Aqueous V(V)-Peroxo-Amino Acid Chemistry. Synthesis, Structural and
Spectroscopic Characterization of Unusual Ternary Dinuclear Tetraperoxo
Vanadium(V)-Glycine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              476
_journal_page_last               487
_journal_paper_doi               10.1021/ic801427b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C2 H7 K2 N O13 V2'
_chemical_formula_weight         433.17
_chemical_name_systematic
; 
 ? 
;
_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                71.768(2)
_cell_angle_beta                 73.233(2)
_cell_angle_gamma                65.660(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6766(9)
_cell_length_b                   7.9534(9)
_cell_length_c                   11.7494(13)
_cell_measurement_reflns_used    864
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      55.576
_cell_measurement_theta_min      5.766
_cell_volume                     610.15(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5480
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       POLYHEDRON
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                1910
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801427b_si_002.cif
_cod_data_source_block           rgr230a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4301194