Synthesis and characterisation of new homoleptic rhenium thiosemicarbazone complexes
Cowley, Andrew R.; Dilworth, Jonathan R.; Donnelly, Paul S.; Woollard-Shore, John; Dalton Transactions  (2003) 748–; doi:10.1039/b210540n

data_7012393
_publ_section_title
;
 Synthesis and characterisation of new homoleptic rhenium
 thiosemicarbazone complexes
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              748
_journal_paper_doi               10.1039/b210540n
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C44 H42 Cl2 N2 O5 P2 Re2 '
_chemical_formula_sum            'C44 H42 Cl2 N2 O5 P2 Re2'
_chemical_formula_weight         1184.09
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                          
?                                                                          
;
_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_date             01-24-10
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                106.4656(8)
_cell_angle_beta                 100.6320(8)
_cell_angle_gamma                93.6732(8)
_cell_formula_units_Z            4
_cell_length_a                   13.3321(2)
_cell_length_b                   17.7129(3)
_cell_length_c                   19.3778(4)
_cell_measurement_reflns_used    55415
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     4280.07(13)
_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 0.992
_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  0.068
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55415
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.17
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.898
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' red '
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             2285.737
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_refine_diff_density_max         3.55
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         13260
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_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
4.34    -.525     3.38    0.665    
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              16
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_reflns_limit_k_min              -23
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_reflns_limit_l_min              0
_reflns_number_gt                13260
_reflns_number_total             19351
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b210540n.txt
_cod_data_source_block           CRYSTALS_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
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 
;
_cod_original_cell_volume        4280.1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C44 H42 Cl2 N2 O5 P2 Re2 '
_cod_database_code               7012393