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_7014034
_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         'C13 H8 N3 O7 Re'
_chemical_formula_sum            'C13 H8 N3 O7 Re'
_chemical_formula_weight         504.42
_chemical_name_common            '[Re(CO)3(2,5-dipic)(im)]'
_chemical_name_systematic
Rhenium(I)-(pyridine-2.5-dicarboxylicacid)(imidazole)(CO)3
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.120(12)
_cell_angle_beta                 94.378(12)
_cell_angle_gamma                106.362(11)
_cell_formula_units_Z            2
_cell_length_a                   7.5005(8)
_cell_length_b                   8.6008(9)
_cell_length_c                   12.6462(13)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    183(2)
_cell_volume                     775.24(15)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRed (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 0.908
_diffrn_measured_fraction_theta_max 0.908
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11003
_diffrn_reflns_theta_full        30.39
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  6.8
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    7.879
_exptl_absorpt_correction_T_max  0.6941
_exptl_absorpt_correction_T_min  0.3654
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0233P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                2852
_reflns_number_total             4253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400220b.txt
_cod_data_source_block           compound11
_cod_original_cell_volume        775.24(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014034