μ-[<i>N</i>,<i>N</i>-Bis(2-pyridylmethyl-1κ<i>N</i>)-<i>N</i>',<i>N</i>'-bis(2-pyridylmethyl-2κ<i>N</i>)-1,3-diaminopropan-2-olato]-1κ<i>N</i>,2κ<i>N</i>',1:2κ^2^<i>O</i>-bis(dioxovanadium)(1+) Iodide Dihydrate, [(VO~2~)~2~(TPHPN)]I.2H~2~O
Neves, A.; Vencato, I.; Hörner, M.; Fenner, H.; Acta Crystallographica Section C 51 (1995) 809–811; doi:10.1107/S0108270194009066

data_2003481
_publ_contact_author
;
    Dr Ivo Vencato
    Depto. F\'isica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_section_title
;\m-[<i>N</i>,<i>N</i>-Bis(2-pyridylmethyl-1\k<i>N</i>)-<i>N</i>',<i>N</i>'-bis(2-pyridylmethyl-2\k<i>N</i>)-1,3-diaminopropan-2-olato]-1\k<i>N</i>,2\k<i>N</i>',1:2\k^2^<i>O</i>-bis(dioxovanadium)(1+)
 Iodide Dihydrate, [(VO~2~)~2~(TPHPN)]I.2H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              809
_journal_page_last               811
_journal_paper_doi               10.1107/S0108270194009066
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     '(C~27~ H~29~ N~6~ O (VO~2~)~2~)I.2(H~2~O)'
_chemical_formula_sum            'C27 H33 I N6 O7 V2'
_chemical_formula_weight         782.38
_chemical_name_systematic
;
Bis-dioxo ((N,N,N',N'-tetrakis (2-pyridylmethyl-2-ol-1,3-propanediamine)
-divanadium (V) Iodide dihydrate ((VO~2~)~2~ (TPHPN))I.2H~2~O
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.88(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.369(4)
_cell_length_b                   14.399(7)
_cell_length_c                   13.772(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      12.0
_cell_volume                     3047.4(18)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_collection       'SDP (Frenz, 1978)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SDP (Frenz, 1978)'
_computing_structure_refinement  'SDP(Frenz, 1978)'
_computing_structure_solution    'SHELX86(VMS version; Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5222
_diffrn_reflns_theta_max         24.0
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  40
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_T_max  1.11
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   ' empirical (DIFABS;  Walker & Stuart,1983)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       'trapezoidal plate'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.72
_refine_ls_extinction_coef       4.657E-8(3)
_refine_ls_extinction_method     ' Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   2.70
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4177
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0516
_reflns_number_observed          4177
_reflns_number_total             4380
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            mu1137.cif
_cod_data_source_block           mu1137
_cod_depositor_comments
;
 Adding the _atom_type_symbol data loop and the _atom_site_type_symbol data
 item values.

 Antanas Vaitkus,
 2018-02-05

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-01-30

 Changing the values of the '_atom_site_label' and related data items
 to a uniform notation in order to establish relationships between data
 values in different loops.

 Antanas Vaitkus,
 2018-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3047(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27 H33 I1 N6 O7 V2'
_cod_database_code               2003481