Aza-boron-diquinomethene complexes bearing N-aryl chromophores: synthesis, crystal structures, tunable photophysics, the protonation effect and their application as pH sensors
Xiaolin Zhu; Hai Huang; Rui Liu; Xiaodong Jin; Yuhao Li; Danfeng Wang; Qiang Wang; Hongjun Zhu; Journal of Materials Chemistry C 3 (2015) 3774–3782; doi:10.1039/C4TC02955K

data_7234148
_publ_section_title
;
 Aza-boron-diquinomethene complexes bearing N-aryl chromophores:
 synthesis, crystal structures, tunable photophysics, the protonation
 effect and their application as pH sensors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3774
_journal_page_last               3782
_journal_paper_doi               10.1039/C4TC02955K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C58 H58 B F2 N5'
_chemical_formula_weight         873.90
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.623(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4457(17)
_cell_length_b                   11.3035(7)
_cell_length_c                   20.0181(14)
_cell_measurement_reflns_used    5231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.09
_cell_measurement_theta_min      3.94
_cell_volume                     5073.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21853
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       scheet
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00187(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8338
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1316
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+16.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2800
_reflns_number_gt                5352
_reflns_number_total             8338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-3774.cif
_cod_data_source_block           2-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7234148