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_7014033
_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         'C10 H6 N O8 Re x 2(H2 O)'
_chemical_formula_sum            'C10 H10 N O10 Re'
_chemical_formula_weight         490.39
_chemical_name_common
'Re(i)(2,4-Pyridinedicarboxylicacid)(water)(CO)3 x 2 H2O'
_chemical_name_systematic
'Re(I)(2,4-Pyridinedicarboxylicacid)(water)(CO)3 x 2 H2O'
_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                 98.380(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.3056(7)
_cell_length_b                   23.3953(10)
_cell_length_c                   24.7252(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_volume                     5897.7(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45230
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  5.7
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    8.292
_exptl_absorpt_correction_T_max  0.5945
_exptl_absorpt_correction_T_min  0.2409
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.245
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                9218
_reflns_number_total             14181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400220b.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7014033