Monitoring photo-induced transformations in crystals of 2,6-difluorocinnamic acid under ambient conditions
Galica, Tomasz; Bakowicz, Julia; Broda, Piotr; Turowska-Tyrk, Ilona; Acta Crystallographica Section C 72 (2016) 593–599; doi:10.1107/S2053229616010019

data_2020546
_publ_section_title
;
 Monitoring photo-induced transformations in crystals of
 2,6-difluorocinnamic acid under ambient conditions
;
_journal_coeditor_code           YF3104
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              593
_journal_page_last               599
_journal_paper_doi               10.1107/S2053229616010019
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C18 H12 F4 O4, 0.5C7 H8'
_chemical_formula_moiety         'C18 H12 F4 O4, 0.5(C7 H8)'
_chemical_formula_sum            'C21.5 H16 F4 O4'
_chemical_formula_weight         414.34
_chemical_name_systematic
;
3,4-Bis(2,6-difluorophenyl)cyclobutane-1,2-dicarboxylic acid
toluene hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.145(8)
_cell_angle_beta                 96.843(6)
_cell_angle_gamma                97.960(7)
_cell_formula_units_Z            2
_cell_length_a                   7.6212(5)
_cell_length_b                   10.3137(10)
_cell_length_c                   13.1849(10)
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.8290
_cell_measurement_theta_min      2.1510
_cell_volume                     933.94(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),
and Mercury (Macrae <i>et al.</i>,  2006) and
<i>CrystalExplorer</i> (Wolff <i>et al.</i>,  2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 15.9718
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'KM-4 with an Eos CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6370
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Scale3 AbsPack; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.2977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                2747
_reflns_number_total             3661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3104sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        933.94(14)
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_cod_database_fobs_code 2020546