New Macrocyclic Terbium(III) Complex for Use in RNA Footprinting Experiments
Matthew J. Belousoff; Phuc Ung; Craig M. Forsyth; Yitzhak Tor; Leone Spiccia; Bim Graham; Journal of the American Chemical Society 131 (2009) 1106–1114; doi:10.1021/ja807301r

data_4103802
_publ_contact_author_address
;Medicinal Chemistry and Drug Action, Monash Institute 
of Pharmaceutical Sciences, 
Monash University, Parkville, Vic 3052, Australia.  
;
_publ_contact_author_email       bim.graham@vcp.monash.edu.au
_publ_contact_author_name        'Bim Graham'
_publ_section_title
;
 New Macrocyclic Terbium(III) Complex for Use in RNA Footprinting
 Experiments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1106
_journal_page_last               1114
_journal_paper_doi               10.1021/ja807301r
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C26 H53 F3 N7 O7 S Tb, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C30 H56 F9 N8 O13 S3 Tb'
_chemical_formula_weight         1162.93
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.382(2)
_cell_angle_beta                 97.274(2)
_cell_angle_gamma                95.948(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6554(4)
_cell_length_b                   13.5597(5)
_cell_length_c                   15.5642(5)
_cell_measurement_temperature    123(2)
_cell_volume                     2351.15(14)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51799
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Block'
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10802
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+1.9937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                10231
_reflns_number_total             10802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807301r_si_002.cif
_cod_data_source_block           C1
_cod_database_code               4103802