Assemblies of multiply bonded [Re2]n+ cores possessing bond orders of 3 or 3.5 that are linked by dicarboxylate bridges
Bera, Jitendra K.; Clérac, Rodolphe; Fanwick, Phillip E.; Walton, Richard A.; Journal of the Chemical Society, Dalton Transactions  (2002) 2168–; doi:10.1039/b200561c

data_7011497
_publ_section_title
;
 Assemblies of multiply bonded [Re2]n+ cores possessing bond orders of
 3 or 3.5 that are linked by dicarboxylate bridges
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2168
_journal_paper_doi               10.1039/b200561c
_journal_year                    2002
_chemical_formula_sum            'C74 H86 Cl2 O10 P4 Re2'
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_chemical_name_systematic        ' ?'
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_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
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_audit_creation_method           from_MolEN_and_SHELXL
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_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
Xtal_GX (Hall, 1995)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
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_diffrn_radiation_type           MO-K\a
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_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22575
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  0.3625
_exptl_absorpt_correction_T_min  0.2170
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       chunk
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     418
_refine_ls_number_reflns         7844
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_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                9977
_reflns_number_total             14030
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b200561c.txt
_cod_data_source_block           CYL26X
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7067.9(9)
_cod_original_sg_symbol_H-M      'c 1 2/c 1'
_cod_database_code               7011497