Coordinated Aqua vs Methanol Substitution Kinetics in fac-Re(I) Tricarbonyl Tropolonato Complexes
Marietjie Schutte; Andreas Roodt; Hendrik G. Visser; Inorganic Chemistry 51 (2012) 11996–12006; doi:10.1021/ic301891u

data_4330965
_publ_section_title
;
 Coordinated Aqua vs Methanol Substitution Kinetics in fac-Re(I)
 Tricarbonyl Tropolonato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11996
_journal_page_last               12006
_journal_paper_doi               10.1021/ic301891u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C15 H10 N O5 Re'
_chemical_formula_sum            'C15 H10 N O5 Re'
_chemical_formula_weight         470.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 114.390(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.349(5)
_cell_length_b                   6.890(5)
_cell_length_c                   14.239(5)
_cell_measurement_reflns_used    7602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      3.26
_cell_volume                     1460.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20542
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    8.341
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             888.0
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+2.3800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                2983
_reflns_number_total             3635
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301891u_si_001_2.cif
_cod_data_source_block           11lmsc1_0ma
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4330965