Decarboxylation reactions of alkyne-carboxylic acids as a route to multiply bonded [Re2]n+ μ-alkyne and μ-carbyne complexes
Bera, Jitendra K.; Fanwick, Phillip E.; Walton, Richard A.; Journal of the Chemical Society, Dalton Transactions  (2001) 109–; doi:10.1039/b008265l

data_7010369
_publ_section_title
;
 Decarboxylation reactions of alkyne-carboxylic acids as a route to
 multiply bonded [Re2]n+ \m-alkyne and \m-carbyne complexes
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              109
_journal_paper_doi               10.1039/b008265l
_journal_year                    2001
_chemical_formula_sum            'C52 H46 Cl5 P4 Re2'
_chemical_formula_weight         1344.51
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.7103(12)
_cell_angle_gamma                90.00
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_cell_length_c                   21.7099(6)
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_cell_measurement_temperature    150
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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)
_diffrn_ambient_temperature      150
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20529
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    5.616
_exptl_absorpt_correction_T_max  0.2456
_exptl_absorpt_correction_T_min  0.1529
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.88
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.30
_refine_ls_extinction_coef       0.99E-03
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_refine_ls_hydrogen_treatment
;
Chemically significant hydrogens refined isotropically
Others riding, U=1.3*Ueq of bonding atom
;
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5024
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+12.6138P] where P=(Fo^2^+2Fc^2^)/'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                4162
_reflns_number_total             5025
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b008265l.txt
_cod_data_source_block           J0134Q
_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        4750.0(4)
_cod_original_sg_symbol_H-M      'c 1 2/c 1'
_cod_database_code               7010369