A new [2 + 1] mixed ligand concept based on [99(m)Tc(OH2)3(CO)3]+: a basic study.
Mundwiler, Stefan; Kündig, Monika; Ortner, Kirstin; Alberto, Roger; Dalton transactions (Cambridge, England : 2003)  (2004) 1320–1328; doi:10.1039/b400220b

data_7014036
_publ_section_title
;
 A new [2 + 1] mixed ligand concept based on [99(m)Tc(OH2)3(CO)3]+: a
 basic study.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1320
_journal_page_last               1328
_journal_paper_doi               10.1039/b400220b
_journal_year                    2004
_chemical_formula_moiety         'C18 H11 N2 O7 Re'
_chemical_formula_sum            'C18 H11 N2 O7 Re'
_chemical_formula_weight         553.49
_chemical_name_common
Re(i)(2,4-Pyridinedicarboxylicacid)(benzylisocyanide)(CO)3
_chemical_name_systematic
Re(I)(2,4-Pyridinedicarboxylicacid)(benzylisocyanide)(CO)3
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.13(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.232(11)
_cell_length_b                   13.240(5)
_cell_length_c                   14.296(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_volume                     3744(3)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-Red (Stoe, 1999)'
_computing_molecular_graphics    'Zortep (Zsolnai, 1994), Platon (Spek, 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f oscillation scan'
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18625
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  6
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    6.534
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_correction_T_min  0.2446
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.689
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3194
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400220b.txt
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014036