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_4078757
_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
; 
(Na 1+)4 ((C7 H9 N1 O2 S2 1-)4 Zn2) (H2 O)18 (C H4 O)1 
;
_chemical_formula_sum            'C29 H76 N4 Na4 O27 S8 Zn2'
_chemical_formula_weight         1392.12
_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                95.927(1)
_cell_angle_beta                 94.450(1)
_cell_angle_gamma                95.064(1)
_cell_formula_units_Z            1
_cell_length_a                   6.6256(3)
_cell_length_b                   11.4304(6)
_cell_length_c                   20.0706(10)
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.57
_cell_volume                     1500.21(13)
_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      296(2)
_diffrn_detector_area_resol_mean 8.13
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.883
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         206
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.6857
_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             726
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0479P)^2^+0.2539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                5990
_reflns_number_total             6948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300394v_si_002.cif
_cod_data_source_block           compound1
_cod_database_code               4078757