Two Dyotropomers Resulting from Irreversible Thermal (4σ+2π) 2H Group Transfer
Wilson, Claire; Howard, Judith A. K.; Acta Crystallographica Section C 54 (1998) 544–547; doi:10.1107/S0108270197016557

data_2007156
_publ_section_title
;
 Two Dyotropomers Resulting from Irreversible Thermal (4\s+2\p) 2H
 Group Transfer
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              544
_journal_page_last               547
_journal_paper_doi               10.1107/S0108270197016557
_journal_volume                  54
_journal_year                    1998
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_cell_length_c                   28.782(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
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_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXTL
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_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6S 4-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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'empirical via \y scans (TEXSAN; Molecular Structure Corporation, 1992)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0050P)^2^+1.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0735
_refine_ls_wR_factor_obs         .0580
_reflns_number_observed          2605
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1209.cif
_cod_data_source_block           1D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0050P)^2^+1.0P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0050P)^2^+1.0P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4042.4(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007156
_cod_database_fobs_code          2007156