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_7158219
_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         'C29 H22 B F N2 O2, C2 H4 Cl2'
_chemical_formula_sum            'C31 H26 B Cl2 F N2 O2'
_chemical_formula_weight         559.25
_chemical_melting_point          ?
_chemical_name_systematic        aPh-BFPh
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.778(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2329(2)
_cell_length_b                   24.0253(11)
_cell_length_c                   21.2592(10)
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.011
_cell_measurement_theta_min      4.392
_cell_volume                     2659.2(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Yadokari
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement.details
' 3.00 degrees, 21.9 sec, detector distance 75.00 mm'
_diffrn_measurement_device_type  'CCD MX225HE(Rayonix)'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.8000
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_number            8453
_diffrn_reflns_point_group_measured_fraction_full 0.485
_diffrn_reflns_point_group_measured_fraction_max 0.471
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         30.011
_diffrn_reflns_theta_min         4.392
_diffrn_source                   'synchrotron radiation SPring-8 BL38B1'
_exptl_absorpt_coefficient_mu    0.386
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.15(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0784P)^2^+2.3657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                2544
_reflns_number_total             2571
_reflns_threshold_expression     'I > 2s(I)'
_cod_data_source_file            d1ob01094h2.cif
_cod_data_source_block           ydkr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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      'C c'
_cod_database_code               7158219
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              81269
_shelx_hkl_checksum              21458