Re and ^99m^Tc complexes of BodP3 - multi-modality imaging probes
Laura H. Davies; Benjamin B. Kasten; Paul D. Benny; Rory L. Arrowsmith; Haobo Ge'Sofia I. Pascu; Stan W. Botchway; William Clegg; Ross W. Harrington; Lee J. Higham; Chem.Commun. 50 (2014) 15503–; doi:10.1039/C4cc06367H

data_7116060
_publ_section_title
;
 Re and ^99m^Tc complexes of BodP3 - multi-modality imaging probes
;
_journal_name_full               Chem.Commun.
_journal_page_first              15503
_journal_paper_doi               10.1039/C4cc06367H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C55 H60 B Cl N2 O2 P3 Re,2 C4 H8 O'
_chemical_formula_sum            'C63 H76 B Cl N2 O4 P3 Re'
_chemical_formula_weight         1250.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014
_cell_angle_alpha                84.193(5)
_cell_angle_beta                 89.183(5)
_cell_angle_gamma                89.699(6)
_cell_formula_units_Z            4
_cell_length_a                   12.0578(8)
_cell_length_b                   15.8145(12)
_cell_length_c                   32.8027(16)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.35
_cell_measurement_theta_min      2.71
_cell_volume                     6222.3(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Agilent Technologies Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.822
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40658
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.431
_diffrn_reflns_theta_min         2.708
_diffrn_source                   'sealed tube with Enhance Ultra optics'
_exptl_absorpt_coefficient_mu    5.297
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.220
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         18503
_refine_ls_number_restraints     2512
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+37.8105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13764
_reflns_number_total             18503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06367h2.cif
_cod_data_source_block           ljh102
_cod_database_code               7116060
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.901
_shelxl_version_number           2014-3
_shelx_res_checksum              65511
_shelx_fab_checksum              91062