Hydrophobicity and CH/π-interaction-driven self-assembly of amphiphilic aromatic hydrocarbons into nanosheets
Nishikawa, Tsuyoshi; Narita, Hiroki; Ogi, Soichiro; Sato, Yoshikatsu; Yamaguchi, Shigehiro; Chemical Communications  (2019) –; doi:10.1039/C9CC08070H

data_7124510
_publ_section_title
;
 Hydrophobicity and CH/\p-interaction-driven self-assembly of amphiphilic
 aromatic hydrocarbons into nanosheets
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08070H
_journal_year                    2019
_chemical_formula_moiety         'C33 H32 O4'
_chemical_formula_sum            'C33 H32 O4'
_chemical_formula_weight         492.58
_chemical_name_common            Compound-3
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-14 deposited with the CCDC.	2019-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                85.627(4)
_cell_angle_beta                 76.636(3)
_cell_angle_gamma                75.927(4)
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_cell_length_b                   16.0605(17)
_cell_length_c                   18.319(2)
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.3
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku PILATUS conversion'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0073(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
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_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^)+(0.0893P)^2^+0.1390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9807
_reflns_number_total             12004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08070h2.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2679.1(5)
_cod_database_code               7124510
_shelx_shelxl_version_number     2017/1
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_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              52440