Solid-state photochemistry of cis-cinnamic acids: a competition between [2 + 2] addition and cis‒trans isomerization
Veerakanellore, Giri Babu; Captain, Burjor; Ramamurthy, V.; CrystEngComm 18 (2016) 4708–; doi:10.1039/C6CE00682E

data_7225198
_publ_section_title
;
 Solid-state photochemistry of cis-cinnamic acids: a competition between
 [2 + 2] addition and cis--trans isomerization
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4708
_journal_paper_doi               10.1039/C6CE00682E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C27.5 H28 O6'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXS/SHELXTL V6.14 (Bruker, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
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_diffrn_reflns_limit_l_min       -14
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2014/5 Bruker)'
_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1141P)^2^+0.5344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3690
_reflns_number_total             4339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00682e2.cif
_cod_data_source_block           collect_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225194--7225202.cif.
;
_cod_original_formula_sum        'C27.50 H28 O6'
_cod_database_code               7225198
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              47376