Mixed-Oxidation Divanadium(IV,V) Compound with Ligand Asymmetry: Electronic and Molecular Structure in Solution and in the Solid State
Subodh Kanti Dutta; Satyabrata Samanta; Sujit Baran Kumar; Oc Hee Han; Pannee Burckel; A. Alan Pinkerton; Muktimoy Chaudhury; Inorganic Chemistry 38 (1999) 1982–1988; doi:10.1021/ic980743+

data_4327656
_publ_contact_author
;
     A.A. Pinkerton
     Department of Chemistry
     University of Toledo
     Toledo
     OH 43606
     USA
;
_publ_contact_author_email       APinker@UofT02.UTOLEDO.EDU
_publ_contact_author_fax         '(419) 530 4033'
_publ_contact_author_phone       '(419) 530 4580'
_publ_section_title
;
 Mixed-Oxidation Divanadium(IV,V) Compound with Ligand Asymmetry:
 Electronic and Molecular Structure in Solution and in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1982
_journal_page_last               1988
_journal_paper_doi               10.1021/ic980743+
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'crystallized from acetone-toluene'
_chemical_formula_structural     (ImH)[L1OV-(mue-O)-VOL2].(CH3)2CO.H2O
_chemical_formula_sum            'C24 H28 Br N6 O7 S4 V2'
_chemical_formula_weight         822.58
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_date             14-07-98
_audit_creation_method           from_MolEN_master_file_using_cif_in
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.740(2)
_cell_length_b                   18.912(4)
_cell_length_c                   17.163(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     3486.1(13)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294(1)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  na
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3850
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        1.84
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.8137
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_description       'multifaceted, isotropic'
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.810
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2119
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.081
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          2119
_reflns_number_total             3850
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic9807432B.cif
_cod_data_source_block           Vpnma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3486(2)
_cod_original_formula_sum        'C24 H28 Br1 N6 O7 S4 V2'
_cod_database_code               4327656