Structure of dioxo[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)ethylenediamine]vanadium(V) chloride monohydrate, [VO~2~(tpen)]Cl.H~2~O
Neves, A.; Hörner, M.; Fenner, H.; Strähle, J.; Acta Crystallographica Section C 49 (1993) 1737–1739; doi:10.1107/S0108270193003105

data_2001285
_publ_section_title
;Structure of
 dioxo[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)ethylenediamine]vanadium(V)
 chloride monohydrate, [VO~2~(tpen)]Cl.H~2~O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1737
_journal_page_last               1739
_journal_paper_doi               10.1107/S0108270193003105
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[(C26 H28 N6 ) V1 O2 ] 1+ , Cl 1- , H2 O1'
_chemical_formula_sum            'C26 H30 Cl N6 O3 V'
_chemical_formula_weight         560.96
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           'IntTabIV Table 2.2A'
_cell_angle_alpha                90
_cell_angle_beta                 103.63(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.010(3)
_cell_length_b                   7.6870(10)
_cell_length_c                   13.412(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     1303.5(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5399
_diffrn_reflns_theta_max         33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.5091
_exptl_absorpt_correction_T_max  1.1351
_exptl_absorpt_correction_T_min  0.7343
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       lozenge
_exptl_crystal_size_max          1.35
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.913
_refine_ls_extinction_coef       1.5591E-8
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   0.844
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3827
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          3987
_reflns_number_total             4147
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1042.cif
_cod_data_source_block           sh1042_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1303.6(5)
_cod_original_formula_sum        'C26 H30 Cl1 N6 O3 V1'
_cod_database_code               2001285