Structural and Spectroscopic Evidence for the Formation of Trinuclear and Tetranuclear Vanadium(III)/Carboxylate Complexes of Acetate and Related Derivatives in Aqueous Solution
Riya Mukherjee; Brenda A. Dougan; Fiona H. Fry; Scott D. Bunge; Christopher J. Ziegler; Nicola E. Brasch; Inorganic Chemistry 46 (2007) 1575–1585; doi:10.1021/ic0613210

data_4306967
_publ_section_title
;
Structural and Spectroscopic Evidence for the Formation of Trinuclear and
Tetranuclear Vanadium(III)/Carboxylate Complexes of Acetate and Related
Derivatives in Aqueous Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1575
_journal_page_last               1585
_journal_paper_doi               10.1021/ic0613210
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C13 H20 Br6 F3 O20 S V3'
_chemical_formula_weight         1217.63
_chemical_name_common
'[V3(m3-O)(m-OOCCH2Br)6(OH2)3][CF3SO3]H2O (4)'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 107.652(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.699(4)
_cell_length_b                   14.218(4)
_cell_length_c                   18.674(6)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.12
_cell_volume                     3465.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27435
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    7.859
_exptl_absorpt_correction_T_max  0.5070
_exptl_absorpt_correction_T_min  0.3024
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ic0613210si20060918_062623_3.cif
_cod_data_source_block           rm004_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3466.0(18)
_cod_database_code               4306967