Complex Formation of Vanadium(IV) with 1,3,5-Triamino-1,3,5-trideoxy-cis-inositol and Related Ligands
Bernd Morgenstern; Stefan Steinhauser; Kaspar Hegetschweiler; Eugenio Garribba; Giovanni Micera; Daniele Sanna; László Nagy; Inorganic Chemistry 43 (2004) 3116–3126; doi:10.1021/ic0352046

data_4310992
_publ_section_title
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 Complex Formation of Vanadium(IV) with
 1,3,5-Triamino-1,3,5-trideoxy-cis-inositol and Related Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3116
_journal_page_last               3126
_journal_paper_doi               10.1021/ic0352046
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C24 H83 N6 O32.5 V5'
_chemical_formula_weight         1230.66
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.720(3)
_cell_length_b                   14.309(3)
_cell_length_c                   14.430(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2688.1(11)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED (STOE, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE STADI4'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9256
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+5.6829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                2131
_reflns_number_total             2470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352046si20040212_051426_2.cif
_cod_data_source_block           '[V(tdci)2][V4O12]x14.5H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2688.1(10)
_cod_original_formula_sum        'C24 H83 N6 O32.50 V5'
_cod_database_code               4310992