[<i>N</i>,<i>N</i>'-Bis(2-hydroxybenzyl)-<i>N</i>-methyl-<i>N</i>'-(2-pyridylmethyl)-1,3-propanediamine]oxovanadium(IV) hemihydrate, [VO(bbmppn)].0.5H~2~O
Neves, Ademir; Vencato, Ivo; Mascarenhas, Yvonne P.; Acta Crystallographica Section C 50 (1994) 1417–1419; doi:10.1107/S0108270194002672

data_2010048
_publ_contact_author
;
    Dr Ivo Vencato
    Depto. F\'isica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_section_title
;[<i>N</i>,<i>N</i>'-Bis(2-hydroxybenzyl)-<i>N</i>-methyl-<i>N</i>'-(2-pyridylmethyl)-1,3-propanediamine]oxovanadium(IV)
 hemihydrate, [VO(bbmppn)].0.5H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1417
_journal_page_last               1419
_journal_paper_doi               10.1107/S0108270194002672
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'VO(C~24~ H~27~ N~3~ O~2~),0.5H~2~O'
_chemical_formula_sum            'C24 H28 N3 O3.5 V'
_chemical_formula_weight         465.4
_chemical_name_systematic
;
 oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-
(pyridylmethyl) -1,3-propanodiamine)-vanadium (IV) hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source
;
 International Tables for X-ray Crystallography (1974, Vol.IV)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.03(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.520(3)
_cell_length_b                   6.840(2)
_cell_length_c                   18.241(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      17.2
_cell_volume                     4332.8(15)
_computing_cell_refinement       'SDP-Plus (Frenz, 1985)'
_computing_data_collection       'SDP-Plus (Frenz, 1985)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1975)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1986)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3632
_diffrn_reflns_theta_max         60.1
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.0
_exptl_absorpt_correction_T_max  1.604
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       '\c = 7.4(3) x 10^-8^'
_refine_ls_extinction_method     'F =  F(1-\cF^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   5.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2153
_refine_ls_R_factor_obs          0.0747
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 5.834/[\s^2^(F) + 0.000818F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0823
_reflns_number_observed          2153
_reflns_number_total             2825
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            li1102.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 5.834/[\s^2^(F) +
0.000818F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 5.834/[\s^2^(F) + 0.000818F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4333(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H28 N3 O3.5 V1'
_cod_database_code               2010048