The halogens in focus: the case of spiropyrans with elongated conjugation chain
Kozlenko, Anastasiia S.; Pugachev, Artem D.; Rostovtseva, Irina A.; Makarova, Nadezhda; Sazykina, Marina A.; Sazykin, Ivan S.; Karchava, Shorena K.; Klimova, Maria V.; Tkachev, Valery; Utenyshev, Andrey N.; Borodkin, Gennadii Sergeevich; Aldoshin, Sergey M.; Metelitsa, Anatoly V.; Ozhogin, Ilya V.; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D5CP02389K

data_7250828
_publ_section_title
;
 The halogens in focus: the case of spiropyrans with elongated conjugation
 chain
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP02389K
_journal_year                    2025
_chemical_formula_moiety         'C34 H36 Cl N2 O3, I '
_chemical_formula_sum            'C34 H36 Cl I N2 O3'
_chemical_formula_weight         683.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-23 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.375(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8023(5)
_cell_length_b                   10.5888(2)
_cell_length_c                   14.4980(4)
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.195
_cell_measurement_theta_min      3.398
_cell_volume                     3079.20(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7549
_diffrn_reflns_point_group_measured_fraction_full 0.661
_diffrn_reflns_point_group_measured_fraction_max 0.537
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.472
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .92514
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .28
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4593
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0313P)^2^+2.1086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.266
_reflns_Friedel_fraction_full    0.325
_reflns_Friedel_fraction_max     0.226
_reflns_number_gt                4369
_reflns_number_total             4593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp02389k2.cif
_cod_data_source_block           523
_cod_original_cell_volume        3079.22(14)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7250828
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              53670