Rhenium(I) Tricarbonyl Complexes with Poly(azolyl)borates Generated in Situ from an Organometallic Precursor Containing the B-H...Re Coordination Motif
Margarida Videira; Carolina Moura; Amitabha Datta; António Paulo; Isabel C. Santos; I. Santos; Inorganic Chemistry 48 (2009) 4251–4257; doi:10.1021/ic802403u

data_4302085
_publ_section_title
;
Rhenium(I) Tricarbonyl Complexes with Poly(azolyl)borates Generated in Situ
from an Organometallic Precursor Containing the B-H...Re Coordination
Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4251
_journal_page_last               4257
_journal_paper_doi               10.1021/ic802403u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C14 H11 B N3 O3 Re S3'
_chemical_formula_sum            'C14 H11 B N3 O3 Re S3'
_chemical_formula_weight         562.45
_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                84.516(4)
_cell_angle_beta                 89.8630(10)
_cell_angle_gamma                68.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1208(2)
_cell_length_b                   9.5960(4)
_cell_length_c                   13.8327(4)
_cell_measurement_temperature    150(2)
_cell_volume                     873.85(5)
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-AXS APEX- CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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    0.0614
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6620
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    7.330
_exptl_absorpt_correction_T_max  0.5277
_exptl_absorpt_correction_T_min  0.2722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                3123
_reflns_number_total             3298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802403u_si_001_1.cif
_cod_data_source_block           COMPLEX3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4302085