Reactivity of [Re{κ3-H(μ-H)B(timMe)2}(CO)3] (timMe= 2-Mercapto-1-methylimidazolyl) toward Neutral Substrates
Raquel Garcia; Ângela Domingos; António Paulo; Isabel Santos; Roger Alberto; Inorganic Chemistry 41 (2002) 2422–2428; doi:10.1021/ic011171n

data_4317940
_publ_section_title
;
 Reactivity of [Re{\k3-H(\m-H)B(timMe)2}(CO)3] (timMe=
 2-Mercapto-1-methylimidazolyl) toward Neutral Substrates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2422
_journal_page_last               2428
_journal_paper_doi               10.1021/ic011171n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_structural     '[Re{k2-H2B(MeC3H2N2S)2}(CO)3(4-NMe2py)]'
_chemical_formula_sum            'C18 H22 B N6 O3 Re S2'
_chemical_formula_weight         631.55
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   29.462(3)
_cell_length_b                   14.386(2)
_cell_length_c                   17.546(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      7.4
_cell_volume                     7436.7(15)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MolEN(Fair,1990)
_computing_molecular_graphics    ORTEP-3(Farrugia,1997)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-Enraf-Nonius
_diffrn_measurement_method       \w/2\qscans
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4152
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.100
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   'empirical via \y-scan North et al(1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.97(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.178
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.286
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_obs          0.0652
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+60.2927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1496
_refine_ls_wR_factor_obs         0.0971
_reflns_number_observed          2139
_reflns_number_total             3671
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011171n_1.cif
_cod_data_source_block           redmpy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+60.2927P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0289P)^2^+60.2927P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317940