Mixed-Ligand Rhenium Tricarbonyl Complexes Anchored on a (κ2-H,S) Trihydro(mercaptoimidazolyl)borate: A Missing Binding Motif for Soft Scorpionates
Videira, Margarida; Maria, Leonor; Paulo, António; Santos, Isabel C.; Santos, Isabel; Vaz, Pedro D.; Calhorda, Maria José; Organometallics 27 (2008) 1334–; doi:10.1021/om701016y

data_4070793
_publ_section_title
;
 Mixed-Ligand Rhenium Tricarbonyl Complexes Anchored on a (\k2-H,S)
 Trihydro(mercaptoimidazolyl)borate: A Missing Binding Motif for Soft
 Scorpionates
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1334
_journal_paper_doi               10.1021/om701016y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C25 H23 B N2 O3 P Re S'
_chemical_formula_weight         659.49
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.743(11)
_cell_angle_beta                 103.313(12)
_cell_angle_gamma                109.504(17)
_cell_formula_units_Z            2
_cell_length_a                   8.486(2)
_cell_length_b                   10.7559(19)
_cell_length_c                   15.5117(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1278.9(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  cad4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5380
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    4.924
_exptl_absorpt_correction_T_max  0.3720
_exptl_absorpt_correction_T_min  0.1687
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'empirical via \y-scan North et al(1968)'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                4397
_reflns_number_total             5022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701016y-file002.cif
_cod_data_source_block           psi_scan
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070793