Regular 2-D Arrays of Surface-Mounted Molecular Switches: Switching Monitored by UV-vis and NMR Spectroscopy.
Santos Hurtado, Carina; Bastien, Guillaume; Mašát, Milan; Stoček, Jakub Radek; Dracinsky, Martin; Rončević, Igor; Císařová, Ivana; Rogers, Charles T.; Kaleta, Jiří; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01753

data_4134930
_publ_section_title
;
 Regular 2-D Arrays of Surface-Mounted Molecular Switches: Switching
 Monitored by UV-vis and NMR Spectroscopy.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01753
_journal_year                    2020
_chemical_compound_source        'synthesized by Dr. Guillaume Bastien'
_chemical_formula_moiety         'C13 H15 F3 Hg O2'
_chemical_formula_sum            'C13 H15 F3 Hg O2'
_chemical_formula_weight         460.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.617(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9334(5)
_cell_length_b                   20.6646(16)
_cell_length_c                   9.3354(7)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5082
_cell_measurement_theta_min      2.3959
_cell_volume                     1337.01(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.542
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_description       bar
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0261P)^2^+7.9019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2709
_reflns_number_total             3068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01753_si_006.cif
_cod_data_source_block           mo_jk_gba185_kaleta
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134930
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.585
_shelx_res_checksum              7116
_shelx_hkl_checksum              49058