A Mono-Diazenide Complex from Perrhenate: Toward a New Core for Rhenium Radiopharmaceuticals
Andrew R. Cowley; Jonathan R. Dilworth; Paul S. Donnelly; Inorganic Chemistry 42 (2003) 929–931; doi:10.1021/ic025995w

data_4313170
_publ_section_title
;
 A Mono-Diazenide Complex from Perrhenate: Toward a New Core for Rhenium
 Radiopharmaceuticals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              929
_journal_page_last               931
_journal_paper_doi               10.1021/ic025995w
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C46 H39 Cl9 N3 P2 Re1 '
_chemical_formula_sum            'C46 H39 Cl9 N3 P2 Re'
_chemical_formula_weight         1201.06
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6742(1)
_cell_length_b                   16.6059(1)
_cell_length_c                   27.3209(2)
_cell_measurement_reflns_used    44062
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     4842.76(6)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44062
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' red-brown '
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2375.363
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.06
_refine_ls_abs_structure_details 'Flack, 4827 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0409
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9582
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.045194
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979)
0.898    -.168    0.205
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0259
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                9582
_reflns_number_total             10931
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic025995w_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4842.8
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C46 H39 Cl9 N3 P2 Re1 '
_cod_database_code               4313170