Multiply aryl-substituted dipyrrolyldiketone boron complexes exhibiting anion-responsive emissive properties
Sugiura, Shinya; Kobayashi, Yoichi; Yasuda, Nobuhiro; Maeda, Hiromitsu; Chemical Communications  (2019) –; doi:10.1039/C9CC03407B

data_7123678
_publ_section_title
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 Multiply aryl-substituted dipyrrolyldiketone boron complexes exhibiting
 anion-responsive emissive properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03407B
_journal_year                    2019
_chemical_formula_moiety
'2(C35 H25 B F2 N2 O2), C16 H36 N, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C88 H90 B2 Cl5 F4 N5 O4'
_chemical_formula_weight         1556.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-09 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                74.334(2)
_cell_angle_beta                 78.710(2)
_cell_angle_gamma                78.821(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3755(4)
_cell_length_b                   14.9439(5)
_cell_length_c                   21.2804(7)
_cell_measurement_reflns_used    42693
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.256
_cell_measurement_theta_min      1.148
_cell_volume                     3971.3(2)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless \w scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.81128
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42693
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        29.128
_diffrn_reflns_theta_max         29.256
_diffrn_reflns_theta_min         1.148
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.112(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         14488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.491
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.1293
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3632
_refine_ls_wR_factor_ref         0.3973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10546
_reflns_number_total             14488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03407b2.cif
_cod_data_source_block           ydkr_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7123678
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              25017