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_1560281
_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, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C21 H27 B F2 I N3 O5'
_chemical_formula_weight         577.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.579(2)
_cell_angle_beta                 94.035(2)
_cell_angle_gamma                108.412(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6034(2)
_cell_length_b                   9.0805(2)
_cell_length_c                   16.4248(4)
_cell_measurement_reflns_used    12518
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.1900
_cell_measurement_theta_min      2.7320
_cell_volume                     1190.09(5)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14450
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        64.993
_diffrn_reflns_theta_max         64.993
_diffrn_reflns_theta_min         2.752
_exptl_absorpt_coefficient_mu    11.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55090
_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    1.611
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.401
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0760
_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^)+(0.1912P)^2^+2.8438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3713
_reflns_number_total             3927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NO2_kuno_HMaeda_cif.cif
_cod_data_source_block           201110maeda4_rev
_cod_database_code               1560281
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              82844
_shelx_hkl_checksum              3675