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_2007157
_publ_section_title
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 Two Dyotropomers Resulting from Irreversible Thermal (4\s+2\p) 2H
 Group Transfer
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_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
_chemical_formula_sum            'C20 H16 Cl4'
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_cell_angle_beta                 77.562(3)
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_cell_length_a                   7.0543(7)
_cell_length_b                   8.8125(9)
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_cell_measurement_reflns_used    510
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      7.0
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_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
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_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w  rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -10
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_exptl_absorpt_correction_type
'empirical via \y scans (SHELXTL; Sheldrick, 1994)'
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_exptl_crystal_description       rectangular
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.0763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_obs         .0947
_reflns_number_observed          2429
_reflns_number_total             2560
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1209.cif
_cod_data_source_block           2D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.0763P] 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^)+(0.0414P)^2^+1.0763P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        830.40(10)
_cod_database_code               2007157