Triarylborane conjugated dicyanovinyl chromophores: intriguing optical properties and colorimetric anion discrimination.
Kumar, George Rajendra; Sarkar, Samir Kumar; Thilagar, Pakkirisamy; Physical chemistry chemical physics : PCCP 17 (2015) 30424–30432; doi:10.1039/c5cp05378a

data_7223075
_publ_section_title
;
 Triarylborane conjugated dicyanovinyl chromophores: intriguing optical
 properties and colorimetric anion discrimination.
;
_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              30424
_journal_page_last               30432
_journal_paper_doi               10.1039/c5cp05378a
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C22 H18 B0.5 N2.5'
_chemical_formula_sum            'C22 H18 B0.5 N2.5'
_chemical_formula_weight         322.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             2015-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_audit_update_record
;
2015-03-06 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.669(3)
_cell_length_b                   13.906(3)
_cell_length_c                   12.406(2)
_cell_measurement_temperature    296.15
_cell_volume                     3565.8(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9951
_diffrn_measured_fraction_theta_max 0.9951
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51040
_diffrn_reflns_theta_full        27.5118
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.2026
_exptl_crystal_description       RECTANGULAR
_exptl_crystal_F_000             1360.4853
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.4250
_refine_diff_density_min         -0.3775
_refine_diff_density_rms         0.0934
_refine_ls_d_res_high            0.7693
_refine_ls_d_res_low             11.5375
_refine_ls_goodness_of_fit_ref   0.8987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.8987
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1764P)^2^+0.7597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2508
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2343
_reflns_number_total             4085
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5cp05378a2.cif
_cod_data_source_block           R1
_cod_depositor_comments
'Adding full bibliography for 7223075--7223076.cif.'
_cod_original_cell_volume        3565.7(10)
_cod_database_code               7223075
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C22(H22a,H22b,H22c)
;
_olex2_submission_special_instructions 'No special instructions were received'