Calix[4]arene Rhenium(V) Complexes as Potential Radiopharmaceuticals
Kjeld J. C. van Bommel; Willem Verboom; Ron Hulst; Huub Kooijman; Anthony L. Spek; David N. Reinhoudt; Inorganic Chemistry 39 (2000) 4099–4106; doi:10.1021/ic000172x

data_4321309
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       spea@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        'Dr. A.L. Spek'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
 Calix[4]arene Rhenium(V) Complexes as Potential Radiopharmaceuticals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4099
_journal_page_last               4106
_journal_paper_doi               10.1021/ic000172x
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H36 N, C18 H18 N2 O5 Re S2'
_chemical_formula_sum            'C34 H54 N3 O5 Re S2'
_chemical_formula_weight         835.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.863(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.715(2)
_cell_length_b                   12.045(2)
_cell_length_c                   20.022(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      13.87
_cell_measurement_theta_min      11.54
_cell_volume                     3776.3(10)
_computing_cell_refinement
'SET4 (J.L. de Boer & A.J.M. Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Enraf-Nonius  CAD4-T'
_diffrn_measurement_method       '\w/2\q scans, \D\w=0.84+0.35 tan \q \%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7996
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.369
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'PLATON (TOMPA), Spek, 1999'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[\S^2^(FO^2^)+(0.0594P)^2^+6.33P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                6831
_reflns_number_total             7374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic000172x_1.cif
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4321309