Two different types of 2-thienyl bridge in dinuclear manganese and rhenium compounds
Deeming, Antony J.; Shinhmar, Mukesh K.; Arce, Alejandro J.; De Sanctis, Ysaura; Journal of the Chemical Society, Dalton Transactions  (1999) 1153–; doi:10.1039/a809845j

data_7702364
_publ_section_title
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 Two different types of 2-thienyl bridge in dinuclear manganese and
 rhenium compounds
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_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1153
_journal_paper_doi               10.1039/a809845j
_journal_year                    1999
_chemical_formula_moiety         '[Re2(PPh2)(C4H3S)(CO)8]'
_chemical_formula_sum            'C24 H13 O8 P Re2 S'
_chemical_formula_weight         864.77
_chemical_name_systematic
; 
 [Re2(mu-PPh2)(mu-C4H3S)(CO)8] (COMPOUND 5 IN DALTON PAPER 8/09845J)
;
_space_group_IT_number           14
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_cell_measurement_theta_min      7
_cell_volume                     2589.2(15)
_computing_cell_refinement       'SHELXTL PLUS'
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_computing_data_reduction        'SHELXTL PLUS'
_computing_molecular_graphics    'SHELXTL PLUS'
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_diffrn_ambient_temperature      293(2)
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_diffrn_standards_decay_%        0
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.060
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_refine_ls_number_reflns         4480
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_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_obs          0.0491
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+18.3878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1352
_refine_ls_wR_factor_obs         0.1257
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809845j.txt
_cod_data_source_block           str469
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+18.3878P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+18.3878P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        2589.2(16)
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               7702364