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_4313171
_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         ' C47 H42 Cl4 N3 O2 P2 Re1 '
_chemical_formula_sum            'C47 H42 Cl4 N3 O2 P2 Re'
_chemical_formula_weight         1070.83
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 102.0430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.6297(10)
_cell_length_b                   10.3648(3)
_cell_length_c                   18.8572(5)
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_cell_measurement_temperature    150
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_computing_cell_refinement
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KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
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KappaCCD software 'Collect' (Nonius, 2000)
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_computing_data_reduction
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KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
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CRYSTALS (Watkin et al, 2001)
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_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 0.996
_diffrn_measurement_device_type
;
Nonius KappaCCD
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_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pink-brown '
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_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             4265.514
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_refine_diff_density_max         0.72
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4620
_refine_ls_R_factor_gt           0.0389
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979)
0.220    0.0499    0.0494
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              60
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_reflns_limit_k_min              0
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_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic025995w_3.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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        9104.4
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C47 H42 Cl4 N3 O2 P2 Re1 '
_cod_database_code               4313171