Fluoride ion complexation by a B2/Hg heteronuclear tridentate lewis acid
Dorsey, Christopher L.; Jewula, Pawel; Hudnall, Todd W.; Hoefelmeyer, James D.; Taylor, Thomas J.; Honesty, Nicole R.; Chiu, Ching-Wen; Schulte, Marcus; Gabbaï, François P.; Dalton Transactions  (2008) 4442–4450; doi:10.1039/b801040d

data_7003893
_publ_section_title
;
 Fluoride ion complexation by a B2/Hg heteronuclear tridentate lewis
 acid
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4442
_journal_page_last               4450
_journal_paper_doi               10.1039/b801040d
_journal_year                    2008
_chemical_formula_sum            'C56.5 H56.5 B2 Cl1.5 Hg'
_chemical_formula_weight         1010.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.204(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1981(19)
_cell_length_b                   27.747(4)
_cell_length_c                   14.241(3)
_cell_measurement_reflns_used    740
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      96.803
_cell_measurement_theta_min      7.983
_cell_volume                     4770.7(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'omega and phi 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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31362
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    6.822
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.103
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     628
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                4409
_reflns_number_total             6768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801040d.txt
_cod_data_source_block           sol
_cod_original_cell_volume        4770.6(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C56.50 H56.50 B2 Cl1.50 Hg'
_cod_database_code               7003893