Acidochromism of donor-acceptor Stenhouse adducts in organic solvent.
Fiorentino, Antonio; Sachini, Brian; Corra, Stefano; Credi, Alberto; Femoni, Cristina; Fraix, Aurore; Silvi, Serena; Chemical communications (Cambridge, England) 58 (2022) 11236–11239; doi:10.1039/d2cc03761k

data_7130817
_publ_section_title
;
 Acidochromism of donor-acceptor Stenhouse adducts in organic solvent.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11236
_journal_page_last               11239
_journal_paper_doi               10.1039/d2cc03761k
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C16 H22 F3 N3 O7 S'
_chemical_formula_weight         457.42
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-22 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2011(18)
_cell_length_b                   12.202(2)
_cell_length_c                   16.775(3)
_cell_measurement_reflns_used    8649
_cell_measurement_temperature    77(2)
_cell_measurement_theta_max      30.582
_cell_measurement_theta_min      2.3345
_cell_volume                     2088.0(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      77(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CMOS AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18010
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   'EMPIRICAL SADABS'
_exptl_crystal_colour            'PALE ORANGE'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.970
_exptl_transmission_factor_min   0.950
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 593 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.30(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.1399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+5.8418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2854
_refine_ls_wR_factor_ref         0.3109
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                2246
_reflns_number_total             3611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03761k2.cif
_cod_data_source_block           OrtoChir_a
_cod_original_cell_volume        2088.0(7)
_cod_database_code               7130817
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.408
_shelx_estimated_absorpt_t_max   0.746
_shelx_res_checksum              43636
_shelx_hkl_checksum              1385