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_7123676
_publ_section_title
;
 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         'C47 H33 B F2 N2 O2'
_chemical_formula_sum            'C47 H33 B F2 N2 O2'
_chemical_formula_weight         706.56
_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                92.138(7)
_cell_angle_beta                 94.827(7)
_cell_angle_gamma                90.828(6)
_cell_formula_units_Z            2
_cell_length_a                   6.046(2)
_cell_length_b                   16.965(6)
_cell_length_c                   17.347(6)
_cell_measurement_reflns_used    40777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.613
_cell_measurement_theta_min      0.730
_cell_volume                     1771.5(11)
_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      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4403
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40777
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        15.318
_diffrn_reflns_theta_max         16.613
_diffrn_reflns_theta_min         0.730
_diffrn_source                   'BL02B1 beamline SPring-8'
_exptl_absorpt_coefficient_mu    0.040
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0485
_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          0.1391
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6141
_reflns_number_total             8110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03407b2.cif
_cod_data_source_block           ss-7
_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               7123676
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              78597