Synthesis and Characterization of Vanadium(IV) Complexes with cis-Inositol in Aqueous Solution and in the Solid-State
Bernd Morgenstern; Barbara Kutzky; Christian Neis; Stefan Stucky; Kaspar Hegetschweiler; Eugenio Garribba; Giovanni Micera; Inorganic Chemistry 46 (2007) 3903–3915; doi:10.1021/ic0618504

data_4307304
_publ_section_title
;
Synthesis and Characterization of Vanadium(IV) Complexes with cis-Inositol
in Aqueous Solution and in the Solid-State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3903
_journal_page_last               3915
_journal_paper_doi               10.1021/ic0618504
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C24 H50 K2 O28 V'
_chemical_formula_weight         915.78
_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                99.394(3)
_cell_angle_beta                 108.736(2)
_cell_angle_gamma                106.614(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6731(5)
_cell_length_b                   9.8194(5)
_cell_length_c                   9.8842(4)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.26
_cell_volume                     817.63(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_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
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        37.94
_diffrn_reflns_theta_max         37.94
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.05
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.0920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                6423
_reflns_number_total             8136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618504si20070214_125158_1.cif
_cod_data_source_block           '[V(inoH-3)2][K2(ino)2]x4H2O'
_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 
;
_cod_original_formula_sum        'C12 H25 K O14 V0.50'
_cod_database_code               4307304