A Mixed-Valence Tetranuclear Vanadium(IV, V) Complex, [V~4~O~4~(μ-OEt)~2~(μ-O)~2~(OEt)~4~(phen)~2~]
Kumagai, H.; Endo, M.; Kawata, S.; Kitagawa, S.; Acta Crystallographica Section C 52 (1996) 1943–1945; doi:10.1107/S0108270196005781

data_2005310
_publ_section_title
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 A Mixed-Valence Tetranuclear Vanadium(IV, V) Complex,
 [V~4~O~4~(\m-OEt)~2~(\m-O)~2~(OEt)~4~(phen)~2~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1943
_journal_page_last               1945
_journal_paper_doi               10.1107/S0108270196005781
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[V4 O6 (C2 H5 O)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C36 H46 N4 O12 V4'
_chemical_formula_sum            'C36 H46 N4 O12 V4'
_chemical_formula_weight         465.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 111.46(1)
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_cell_formula_units_Z            1
_cell_length_a                   8.971(1)
_cell_length_b                   15.511(2)
_cell_length_c                   8.329(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      26.07
_cell_volume                     1025.8(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
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'TEXSAN PROCESS (Molecular Structure Corporation, 1993)'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -10
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_diffrn_standards_decay_%        3.85
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0540
_reflns_number_observed          3100
_reflns_number_total             5048
_reflns_observed_criterion       refln_observed_if_I_>2.5_sigma(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0004F^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) + 0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1025.7(3)
_cod_database_code               2005310