Cyclopentadienyl Chemistry in Water: Synthesis and Properties of Bifunctionalized [(η5-C5H3{COOR}2)M(CO)3] (M = Re and99mTc) Complexes
Ursillo, Samer; Can, Daniel; N’Dongo, Harmel W. Peindy; Schmutz, Paul; Spingler, Bernhard; Alberto, Roger; Organometallics 33 (2014) 6945–; doi:10.1021/om501029e

data_4084993
_publ_section_title
;
 Cyclopentadienyl Chemistry in Water: Synthesis and Properties of
 Bifunctionalized [(\h5-C5H3{COOR}2)M(CO)3] (M = Re and99mTc) Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6945
_journal_paper_doi               10.1021/om501029e
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C10 H5 O7 Re'
_chemical_formula_weight         423.34
_chemical_name_systematic
; 
 ? 
;
_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                 92.258(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5302(2)
_cell_length_b                   12.2001(4)
_cell_length_c                   24.6310(7)
_cell_measurement_reflns_used    10818
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      35.0898
_cell_measurement_theta_min      2.7938
_cell_volume                     2261.07(12)
_computing_cell_refinement       'CrysAlis^Pro^ (Oxford, 2014)'
_computing_data_collection       'CrysAlis^Pro^ (Oxford, 2014)'
_computing_data_reduction        'CrysAlis^Pro^ (Oxford, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22554
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    10.772
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.875
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+2.1658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                5432
_reflns_number_total             6331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501029e_si_002.cif
_cod_data_source_block           sy071112
_cod_depositor_comments
'Adding full bibliography for 4084992--4084995.cif.'
_cod_original_cell_volume        2261.06(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4084993