Nitro-Substituted Dipyrrolyldiketone BF<sub>2</sub> Complexes as Electronic-State-Adjustable Anion-Responsive π-Electronic Systems.
Kuno, Atsuko; Maeda, Hiromitsu; Molecules (Basel, Switzerland) 26 (2021) 595–; doi:10.3390/molecules26030595

data_1560282
_publ_section_title
;
 Nitro-Substituted Dipyrrolyldiketone BF<sub>2</sub> Complexes as
 Electronic-State-Adjustable Anion-Responsive \p-Electronic Systems.
;
_journal_issue                   3
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              595
_journal_paper_doi               10.3390/molecules26030595
_journal_volume                  26
_journal_year                    2021
_chemical_formula_moiety         'C19 H23 B F2 I N3 O4'
_chemical_formula_sum            'C19 H23 B F2 I N3 O4'
_chemical_formula_weight         533.11
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.7400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.29030(10)
_cell_length_b                   22.2353(2)
_cell_length_c                   16.84020(10)
_cell_measurement_reflns_used    19894
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.6050
_cell_measurement_theta_min      3.3120
_cell_volume                     4178.53(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28887
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.751
_diffrn_reflns_theta_min         3.317
_exptl_absorpt_coefficient_mu    12.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+8.6513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7739
_reflns_number_total             8143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NO2_kuno_HMaeda_cif.cif
_cod_data_source_block           201110maeda
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560282
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              79266
_shelx_hkl_checksum              42216