Crystal structure and photochromism of 1-(2,5-dimethyl-3-thienyl)-2-[2-methyl-5-(benzaldoxime)-3-thienyl] perfluorocyclopentene, C23H17F6NOS2
Wu, Xiaoxiao; Liu, Hongliang; Yang, Yuping; Pu, Shouzhi; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 505–507; doi:10.1515/ncrs-2019-0815

data_8105154
_publ_section_title
;
 Crystal structure and photochromism of
 1-(2,5-dimethyl-3-thienyl)-2-[2-methyl-5-(benzaldoxime)-3-thienyl]
 perfluorocyclopentene, C23H17F6NOS2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              505
_journal_page_last               507
_journal_paper_doi               10.1515/ncrs-2019-0815
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C23 H17 F6 N O S2'
_chemical_formula_weight         501.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                71.272(3)
_cell_angle_beta                 81.342(4)
_cell_angle_gamma                77.553(3)
_cell_formula_units_Z            2
_cell_length_a                   8.379(3)
_cell_length_b                   11.509(2)
_cell_length_c                   12.817(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1138.6(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5853
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.856
_exptl_absorpt_coefficient_mu    0.299
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0084(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0444P)^2^+0.9381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2858
_reflns_number_total             3980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0815_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1138.7(5)
_cod_database_code               8105154
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.951