Self-assemblies of anionic-unit-introduced anion-responsive π-electronic molecules
Maeda, Hiromitsu; Haketa, Yohei; Murata, Tomoki; Ohta, Eriko; Murata, Tai; Yasuda, Nobuhiro; Organic & Biomolecular Chemistry 19 (2021) 7369–7373; doi:10.1039/D1OB01094H

data_7158223
_publ_section_title
;
 Self-assemblies of anionic-unit-introduced anion-responsive \p-electronic
 molecules
;
_journal_issue                   34
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              7369
_journal_page_last               7373
_journal_paper_doi               10.1039/D1OB01094H
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C18 H13 B F N2 O4, C20 H44 N, 2(C3 H6 O)'
_chemical_formula_sum            'C44 H69 B F N3 O6'
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_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     2589(8)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
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_diffrn_reflns_av_R_equivalents  0.0559
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_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        14.862
_diffrn_reflns_theta_max         15.469
_diffrn_reflns_theta_min         0.911
_diffrn_source                   'BL02B1 beamline SPring-8'
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
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_refine_ls_abs_structure_details
;
 Flack x determined using 3534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(10)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0603
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                8812
_reflns_number_total             9725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob01094h2.cif
_cod_data_source_block           tm-4-6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158218--7158229.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7158223
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.997
_exptl_absorpt_special_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_shelx_res_checksum              6300
_shelx_hkl_checksum              24757