Interconversion between Polymeric and Monomeric Forms of Oxovanadium(IV) Complexes with Tetradentate Schiff Base Ligands Derived from (R,R)-2,4-Pentanediamine
Ryuichi Kasahara; Masanobu Tsuchimoto; Shigeru Ohba; Kiyohiko Nakajima; Hiroyuki Ishida; Masaaki Kojima; Inorganic Chemistry 35 (1996) 7661–7665; doi:10.1021/ic960531h

data_4324000
_publ_contact_author
; Dr. Masanobu Tsuchimoto
  Department of Chemistry
  Faculty of Science and Technology
  Keio University
  Hiyoshi 3-14-1, Kohoku-ku
  Yokohama, 223
  Japan
;
_publ_contact_author_email       ' tmoto@iw.chem.keio.ac.jp'
_publ_contact_author_fax         '(81) 45 563 5967'
_publ_contact_author_phone       '(81) 45 563 1141 ext 3913'
_publ_section_title
;
 Interconversion between Polymeric and Monomeric Forms of Oxovanadium(IV)
 Complexes with Tetradentate Schiff Base Ligands Derived from
 (R,R)-2,4-Pentanediamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7661
_journal_page_last               7665
_journal_paper_doi               10.1021/ic960531h
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C23 H28 N2 O5 V1      '
_chemical_formula_sum            'C23 H28 N2 O5 V'
_chemical_formula_weight         463.43
_chemical_name_systematic
;                                                                          
{N,N'-di-3-ethoxysalicylidene-(R,R)-2,4-pentanediamine}oxovanadium(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'International Tables (1974)'
_audit_creation_date             96-07-28
_audit_update_record
;
?   
;
_cell_angle_alpha                90(0)
_cell_angle_beta                 90(0)
_cell_angle_gamma                90(0)
_cell_formula_units_Z            4
_cell_length_a                   10.393(2)
_cell_length_b                   22.278(2)
_cell_length_c                   9.886(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      14.99
_cell_measurement_theta_min      14.80
_cell_volume                     2289.0(7)
_diffrn_ambient_temperature      299
_diffrn_measurement_device       'Rigaku AFC-5     '
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2979
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.8653
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       prism
_exptl_crystal_F_000             972.0
_exptl_crystal_preparation       'grown from dichlorometane solution'
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.54
_refine_ls_abs_structure_details
;The enantiometric structure gave R=0.0606 and wR=0.0612, whereas the present
structure gave R=0.0551 and wR=0.0558.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2445
_refine_ls_R_factor_obs          0.0551
_refine_ls_shift/esd_max         0.750
_refine_ls_shift/esd_mean        0.0279
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s ^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0558
_reflns_number_observed          2445
_reflns_number_total             2979
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)              '
_cod_data_source_file            ic960531h_2.cif
_cod_data_source_block           3etoptn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s ^2^(F) +
0.000225F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s ^2^(F) + 0.000225F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C23 H28 N2 O5 V1'
_cod_database_code               4324000