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_4305286
_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            'C41 H56 B2 O5'
_chemical_formula_weight         650.48
_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                90.0000(10)
_cell_angle_beta                 90.6740(10)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            8
_cell_length_a                   19.1590(3)
_cell_length_b                   21.4040(3)
_cell_length_c                   19.1280(6)
_cell_measurement_temperature    150(2)
_cell_volume                     7843.5(3)
_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 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17117
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.71
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00066(19)
_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   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0686P)^2^+3.6065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                4496
_reflns_number_total             7572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800204q-file002_1.cif
_cod_data_source_block           Compound5.H20(k05mgd36)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4305286