Fluorescent Boron Bis(phenolate) with Association Response to Chloride and Dissociation Response to Fluoride
Ewan Galbraith; Thomas M. Fyles; Frank Marken; Matthew G. Davidson; Tony D. James; Inorganic Chemistry 47 (2008) 6236–6244; doi:10.1021/ic800204q

data_4305288
_publ_contact_author_address
;Department of Chemistry,
University of Bath,
Bath 
BA1 7AY UK
;
_publ_contact_author_email       m.g.davidson@bath.ac.uk
_publ_contact_author_name        'Matthew G. Davidson'
_publ_section_title
;
Fluorescent Boron Bis(phenolate) with Association Response to Chloride and
Dissociation Response to Fluoride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6236
_journal_page_last               6244
_journal_paper_doi               10.1021/ic800204q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C48 H62 B2 O4'
_chemical_formula_weight         724.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7710(6)
_cell_length_b                   8.6100(2)
_cell_length_c                   18.6130(5)
_cell_measurement_temperature    150(2)
_cell_volume                     4271.14(18)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40947
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.84
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0955P)^2^+1.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                3413
_reflns_number_total             4871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800204q-file002_3.cif
_cod_data_source_block           Coumpound5_C7H8(h06mgd11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4305288