Tris(pyrazolyl)methane 99mTc tricarbonyl complexes for myocardial imaging
Maria, Leonor; Fernandes, Célia; Garcia, Raquel; Gano, Lurdes; Paulo, António; Santos, Isabel Cordeiro; Santos, Isabel; Dalton Transactions  (2009) 603–; doi:10.1039/b817451b

data_7000363
_publ_section_title
;
 Tris(pyrazolyl)methane 99mTc tricarbonyl complexes for myocardial
 imaging
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              603
_journal_paper_doi               10.1039/b817451b
_journal_year                    2009
_chemical_formula_moiety         'C56 H92 N12 Na O18, C4 H8 O, I'
_chemical_formula_sum            'C60 H100 I N12 Na O19'
_chemical_formula_weight         1443.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.3240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9285(6)
_cell_length_b                   22.6024(9)
_cell_length_c                   24.6502(9)
_cell_measurement_reflns_used    5290
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.45
_cell_volume                     7747.3(5)
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-AXS APEX- CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51717
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         13643
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                7523
_reflns_number_total             13643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817451b.txt
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7000363