Synthesis, characterization, photophysical, and computational studies of rhenium(I) tricarbonyl complexes containing the derivatives of bipyrazine.
Kirgan, Robert; Simpson, Megan; Moore, Curtis; Day, Jeff; Bui, Loan; Tanner, Clayton; Rillema, D. Paul; Inorganic chemistry 46 (2007) 6464–6472; doi:10.1021/ic700512j

data_4333281
_publ_section_title
;
 Synthesis, characterization, photophysical, and computational studies of
 rhenium(I) tricarbonyl complexes containing the derivatives of
 bipyrazine.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6464
_journal_page_last               6472
_journal_paper_doi               10.1021/ic700512j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C13 H10 Cl N4 O3 Re'
_chemical_formula_weight         491.90
_chemical_name_systematic
;

 ?

;
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_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.984
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_diffrn_radiation_monochromator  graphite
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_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Hexagonal
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+7.8678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                2738
_reflns_number_total             3070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700512jsup3.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 4333280--4333282.cif.
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_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4333281