Reactivity of the Organometallic fac-[(CO)3ReI(H2O)3]+ Aquaion. Kinetic and Thermodynamic Properties of H2O Substitution
Bernadette Salignac; Pascal V. Grundler; Sonia Cayemittes; Urban Frey; Rosario Scopelliti; André E. Merbach; Roman Hedinger; Kaspar Hegetschweiler; Roger Alberto; Ulrich Prinz; Gerhard Raabe; Ulrich Kölle; Syd Hall; Inorganic Chemistry 42 (2003) 3516–3526; doi:10.1021/ic0341744

data_4313739
_publ_section_title
;
 Reactivity of the Organometallic fac-[(CO)3ReI(H2O)3]+ Aquaion. Kinetic
 and Thermodynamic Properties of H2O Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3516
_journal_page_last               3526
_journal_paper_doi               10.1021/ic0341744
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C14 H10 F3 N2 O7 Re S'
_chemical_formula_weight         593.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.316(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.8342(14)
_cell_length_b                   9.8398(12)
_cell_length_c                   17.719(2)
_cell_measurement_temperature    293
_cell_volume                     1887.4(4)
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .272
_diffrn_reflns_av_sigmaI/netI    .026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4767
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    6.617
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_F_000             1128
_refine_diff_density_max         2.522
_refine_diff_density_min         -1.318
_refine_ls_extinction_coef       814(82)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .924
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .085
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .084
_refine_ls_wR_factor_ref         .083
_reflns_d_resolution_high        .73
_reflns_d_resolution_low         9.389
_reflns_Friedel_coverage         0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                3495
_reflns_number_total             4757
_reflns_threshold_expression     'Fsqd >  .00 sig(Fsqd)'
_cod_data_source_file            ic0341744si20030217_060230.cif
_cod_data_source_block           gr1c
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_formula_sum        'C14 H10 F3 N2 O7 Re1 S1'
_cod_database_code               4313739
_cod_database_fobs_code          4313739