Trimerisation of carbon suboxide at a di-titanium centre to form a pyrone ring system.
Tsoureas, Nikolaos; Green, Jennifer C.; Cloke, F Geoffrey N; Puschmann, Horst; Roe, S. Mark; Tizzard, Graham; Chemical science 9 (2018) 5008–5014; doi:10.1039/c8sc01127c

data_1549389
_publ_section_title
;
 Trimerisation of carbon suboxide at a di-titanium centre to form a pyrone
 ring system.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              5008
_journal_page_last               5014
_journal_paper_doi               10.1039/c8sc01127c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C55 H92 O2 Si4 Ti2'
_chemical_formula_sum            'C55 H92 O2 Si4 Ti2'
_chemical_formula_weight         993.44
_chemical_name_common            3
_chemical_name_systematic        3
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_audit_update_record
;
2018-01-15 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device       'four-circle \k goniometer'
_diffrn_measurement_device_type
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector
;
_diffrn_measurement_method       'profile data from \w-scans'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       Block
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-pentane'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1245P)^2^+11.7600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
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_reflns_number_gt                6048
_reflns_number_total             9851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01127c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549388--1549389.cif.
;
_cod_database_code               1549389
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.988
_oxdiff_exptl_absorpt_empirical_full_min 0.558
_oxdiff_exptl_absorpt_empirical_full_max 2.117
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-3
_shelx_res_checksum              77312