Kinetic Study on the Substitution of Dimethylacetamide for the Terminal Aqua Ligands in the Trinuclear Chromium(III) Complexes [Cr~3~(μ~3~-O)(μ-RCO~2~)~6~(H~2~O)~3~]^+^ (R = H, CH~3~, CH~3~CH~2~, CH~2~Cl, CHCl~2~, CH~3~OCH~2~, (CH~3~)~3~C, CH~2~ClCH~2~, and (CH~3~CH~2~)~2~CH). Elucidation of the Mechanism from the Activation Volumes and the Substituent Effects of Bridging Carboxylate Ligands
Takashi Fujihara; Jun Aonahata; Shigekazu Kumakura; Akira Nagasawa; Kazuhiro Murakami; Tasuku Ito; Inorganic Chemistry 37 (1998) 3779–3784; doi:10.1021/ic980001g

data_4322909
_publ_contact_author_address
;    Department of Chemistry
     Faculty of Science
     Saitama University
     Urawa
     Saitama 338-8570
     Japan
;
_publ_contact_author_email       nagasawa@chem.saitama-u.ac.jp
_publ_contact_author_fax         '(81) 048 858 3700'
_publ_contact_author_name        'Dr. Akira Nagasawa'
_publ_contact_author_phone       '(81) 048 858 3396'
_publ_section_title
;
 Kinetic Study on the Substitution of Dimethylacetamide for the Terminal
 Aqua Ligands in the Trinuclear Chromium(III) Complexes
 [Cr~3~(\m~3~-O)(\m-RCO~2~)~6~(H~2~O)~3~]^+^ (R = H, CH~3~, CH~3~CH~2~,
 CH~2~Cl, CHCl~2~, CH~3~OCH~2~, (CH~3~)~3~C, CH~2~ClCH~2~, and
 (CH~3~CH~2~)~2~CH). Elucidation of the Mechanism from the Activation
 Volumes and the Substituent Effects of Bridging Carboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3779
_journal_page_last               3784
_journal_paper_doi               10.1021/ic980001g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_iupac          'C36 H48 O18 B1 Cr3'
_chemical_formula_moiety         'C36 H48 O18 B1 Cr3'
_chemical_formula_sum            'C36 H48 B Cr3 O18'
_chemical_formula_weight         935.17
_chemical_name_systematic
; ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables Vol.IV (1974)'
_cell_angle_alpha                107.82(3)
_cell_angle_beta                 104.57(4)
_cell_angle_gamma                92.27(4)
_cell_formula_units_Z            2
_cell_length_a                   8.848(6)
_cell_length_b                   15.057(7)
_cell_length_c                   17.375(8)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298
_cell_measurement_theta_max      31
_cell_measurement_theta_min      1
_cell_volume                     2116(2)
_computing_cell_refinement       'DENZO(MAC Science, 1996)'
_computing_data_collection       'XDIP(MAC Science, 1996)'
_computing_data_reduction        'DENZO(MAC Science, 1996)'
_computing_molecular_graphics    'ORTEP(Johnson, 1970)'
_computing_publication_material  'Crystan GM(Mac Science, 1996)'
_computing_structure_refinement  'Crystan GM(Mac Science, 1996)'
_computing_structure_solution    'SIR92(Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device       'Mac Science DIP3000'
_diffrn_measurement_method       'Weissenberg method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10416
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         30.10
_exptl_absorpt_coefficient_mu    8.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.56
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.552
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8243
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.0084
_refine_ls_shift/esd_mean        0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=exp(5.00sin^2\Q/\L^2)/(\s^2(Fo)+0.005(Fo)^2)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          8243
_reflns_number_total             9975
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            ic980001g_2.cif
_cod_data_source_block           (2b).2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        2115.6(2)
_cod_original_formula_sum        'C36 H48 O18 B1 Cr3'
_cod_database_code               4322909