pH-Controlled Coordination Mode Rearrangements of "Clickable" Huisgen-Based Multidentate Ligands with [MI(CO)3]+ (M = Re,99mTc)
Shalina C. Bottorff; Adam L. Moore; Ariana R. Wemple; Dejan-Krešimir Bučar; Leonard R. MacGillivray; Paul D. Benny; Inorganic Chemistry 52 (2013) 2939–2950; doi:10.1021/ic302330u

data_4334115
_publ_contact_author_address
;
Department of Chemistry,
Washington State University, 
PO Box 644630, 
Pullman, WA 99164, USA 
;
_publ_contact_author_email       bennyp@wsu.edu
_publ_contact_author_name        'Bennny, Paul D.'
_publ_contact_author_phone       509-335-3858
_publ_section_title
;
 pH-Controlled Coordination Mode Rearrangements of "Clickable"
 Huisgen-Based Multidentate Ligands with [MI(CO)3]+ (M = Re,99mTc)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2939
_journal_page_last               2950
_journal_paper_doi               10.1021/ic302330u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C14 H11 N2 O5 Re'
_chemical_formula_sum            'C14 H11 N2 O5 Re'
_chemical_formula_weight         473.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-04-08T00:57:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.645(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.026(4)
_cell_length_b                   6.8209(8)
_cell_length_c                   14.1322(15)
_cell_measurement_reflns_used    6614
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     2938.1(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9485
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    8.296
_exptl_absorpt_correction_T_max  0.7600
_exptl_absorpt_correction_T_min  0.2047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.388
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                2452
_reflns_number_total             2584
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302330u_si_002_2.cif
_cod_data_source_block           6
_cod_database_code               4334115