W<sub>2</sub>O<sub>3</sub>I<sub>4</sub> and WO<sub>2</sub>I<sub>2</sub>: metallic phases in the chemical transport reaction of tungsten.
Löber, Manuel; Ströbele, Markus; Romao, Carl P.; Meyer, Hans-Jürgen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6789–6792; doi:10.1039/d1dt01212f

data_7707330
_publ_section_title
;
 W<sub>2</sub>O<sub>3</sub>I<sub>4</sub> and WO<sub>2</sub>I<sub>2</sub>:
 metallic phases in the chemical transport reaction of tungsten.
;
_journal_issue                   20
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'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6789
_journal_page_last               6792
_journal_paper_doi               10.1039/d1dt01212f
_journal_volume                  50
_journal_year                    2021
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_space_group_name_Hall           '-I 2 2'
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Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
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2020-05-18 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
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;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -60.00  -3.00   0.50    5.06    --  -15.51 -57.00  60.00  114
  2  \w    -25.00   4.00   0.50    5.06    --  -15.51 -73.00  72.05   58
  3  \w    -60.00  -8.00   0.50    5.06    --   17.55 -19.00 120.00  104
  4  \w    -60.00  -3.00   0.50    5.06    --  -15.51 -57.00 120.00  114
  5  \w     12.00  63.00   0.50    5.06    --   17.55-123.00 -78.00  102
  6  \w    -38.00   1.00   0.50    5.06    --  -15.51 -67.00-166.75   78
  7  \w    -60.00  -3.00   0.50    5.06    --  -15.51 -57.00-180.00  114
;
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_diffrn_orient_matrix_UB_23      0.0258736000
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_limit_h_min       -4
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_diffrn_reflns_limit_k_min       -4
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            873
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.930
_diffrn_reflns_theta_min         4.904
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    36.259
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.246
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.65a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.408
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_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.016
_exptl_crystal_size_rad          0.016
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_refine_diff_density_min         -1.243
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'w=1/[\s^2^(Fo^2^)+2.0270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                157
_reflns_number_total             166
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7707330--7707331.cif.'
_cod_original_cell_volume        243.39(4)
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_chemical_oxdiff_formula         WO2I2
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_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
;
_shelx_res_checksum              56492
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.904
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