<i>trans</i>-2,3-Diiodo-2-butene-1,4-diol
Løiten, Marianne Sveaas; Bjørn Dalhus; Fjαertoft, Berit; Klaveness, Jo; Acta Crystallographica Section C 54 (1998) 555–557; doi:10.1107/S0108270197014406

data_2007135
_publ_section_title
;
 <i>trans</i>-2,3-Diiodo-2-butene-1,4-diol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              555
_journal_page_last               557
_journal_paper_doi               10.1107/S0108270197014406
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C4 H6 I2 O2'
_chemical_formula_weight         339.89
_chemical_name_systematic
;
 2,3-diiodo-2-buten-1,4-diol
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7270(10)
_cell_length_b                   13.7270(10)
_cell_length_c                   8.1300(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_volume                     1531.9(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_publication_material  'XPREP (Siemens, 1996)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens SMART CCD Area Detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17735
_diffrn_reflns_theta_max         44.93
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    8.133
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP (Siemens, 1996), followed by an empirical correction of intensities
due to absorption by the glass fibre and glue (SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.947
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.711
_refine_ls_extinction_coef       0.0049(2)
_refine_ls_extinction_method     SHELXTL_(Sheldrick,_1994)
_refine_ls_goodness_of_fit_all   2.239
_refine_ls_goodness_of_fit_obs   2.299
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.239
_refine_ls_restrained_S_obs      2.299
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_obs          .0271
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0086P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0531
_refine_ls_wR_factor_obs         .0522
_reflns_number_observed          2646
_reflns_number_total             2891
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1505.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0086P)^2^] 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^)+(0.0086P)^2^]
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        1531.90(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2007135