Influence of Functionalized Pyridine Ligands on the Radio/Chemical Behavior of [M(I)(CO)3](+) (M = Re and (99m)Tc) 2 + 1 Complexes.
Hayes, Thomas R.; Lyon, Patrice A.; Barnes, Charles L.; Trabue, Steven; Benny, Paul D.; Inorganic chemistry 54 (2015) 1528–1534; doi:10.1021/ic502520x

data_4342081
_publ_section_title
;
 Influence of Functionalized Pyridine Ligands on the Radio/Chemical
 Behavior of [M(I)(CO)3](+) (M = Re and (99m)Tc) 2 + 1 Complexes.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1528
_journal_page_last               1534
_journal_paper_doi               10.1021/ic502520x
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C14 H9 N2 O6 Re, 0.5(C H4 O)'
_chemical_formula_sum            'C14.5 H11 N2 O6.5 Re'
_chemical_formula_weight         503.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.7310(10)
_cell_angle_beta                 97.2630(10)
_cell_angle_gamma                92.3350(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5221(8)
_cell_length_b                   7.8492(9)
_cell_length_c                   13.7338(15)
_cell_measurement_reflns_used    8076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     795.68(15)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9296
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.623
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    7.672
_exptl_absorpt_correction_T_max  .21
_exptl_absorpt_correction_T_min  .15
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       Block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+1.0849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3526
_reflns_number_total             3591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502520x_si_002.cif
_cod_data_source_block           Re(CO)3(pic)(4-OH-Py)
_cod_depositor_comments
'Adding full bibliography for 4342080--4342084.cif.'
_cod_original_formula_sum        'C14.50 H11 N2 O6.50 Re'
_cod_database_code               4342081
_shelx_estimated_absorpt_t_min   0.114
_shelx_estimated_absorpt_t_max   0.207
_shelxl_version_number           2013-4
_shelx_res_checksum              80303
_shelx_hkl_checksum              98563