New Bioconjugated Rhenium Carbonyls by Transmetalation Reaction with Zinc Derivatives
Lecina, J.; Carrer, A.; Álvarez-Larena, A.; Mazzi, U.; Melendez-Alafort, L.; Suades, J.; Organometallics 31 (2012) 5884–; doi:10.1021/om300394v

data_4078758
_publ_section_title
;
 New Bioconjugated Rhenium Carbonyls by Transmetalation Reaction with Zinc
 Derivatives
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              5884
_journal_paper_doi               10.1021/om300394v
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
; 
((C11 H13 N2 O3 S2)2 Zn)2 (C2 H3 N)3
;
_chemical_formula_sum            'C50 H61 N11 O16 S8 Zn2'
_chemical_formula_weight         1459.32
_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                90.00
_cell_angle_beta                 92.240(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.919(3)
_cell_length_b                   11.373(3)
_cell_length_c                   18.544(4)
_cell_measurement_reflns_used    629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.25
_cell_measurement_theta_min      2.48
_cell_volume                     3144.0(12)
_computing_cell_refinement       'SAINT 5.0 (Bruker)'
_computing_data_collection       'SMART 5.6 (Bruker)'
_computing_data_reduction        'SAINT 5.0 (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.13
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART-APEX diffractometer'
_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  0.2095
_diffrn_reflns_av_sigmaI/netI    0.3230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16517
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.5
_diffrn_standards_number         51
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2.05'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.2548
_refine_ls_R_factor_gt           0.1037
_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^)+(0.0632P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                3012
_reflns_number_total             7603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300394v_si_002.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4078758