Surface-Doped Quasi-2D Chiral Organic Single Crystals for Chiroptical Sensing
Shang, Xiaobo; Song, Inho; Lee, Jeong Hyeon; Choi, Wanuk; Ahn, Jaeyong; Ohtsu, Hiroyoshi; Kim, Jin Chul; Koo, Jin Young; Kwak, Sang Kyu; Oh, Joon Hak; ACS Nano  (2020) –; doi:10.1021/acsnano.0c07012

data_4518141
_publ_section_title
;
 Surface-Doped Quasi-2D Chiral Organic Single Crystals for Chiroptical
 Sensing
;
_journal_name_full               'ACS Nano'
_journal_paper_doi               10.1021/acsnano.0c07012
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C40 H22 Cl6.75 N2 O4, C1 H1 Cl2.75'
_chemical_formula_sum            'C41 H23 Cl6.75 N2 O4'
_chemical_formula_weight         846.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-07-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.486(2)
_cell_length_b                   30.043(6)
_cell_length_c                   11.821(2)
_cell_measurement_reflns_used    192602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.035
_cell_measurement_theta_min      0.781
_cell_volume                     3570.4(15)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL6D Program'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'MX225-HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66002
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43443
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        23.329
_diffrn_reflns_theta_max         29.035
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1719
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         22678
_refine_ls_number_restraints     931
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0823P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                21501
_reflns_number_total             22678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn0c07012_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4518141
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
_shelx_res_checksum              46636
_shelx_hkl_checksum              13926