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_7003892
_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            'C62 H74 B2 F Hg N3 S'
_chemical_formula_weight         1134.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 95.015(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9011(9)
_cell_length_b                   19.2576(14)
_cell_length_c                   23.5739(17)
_cell_measurement_reflns_used    7846
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      44.749
_cell_measurement_theta_min      4.509
_cell_volume                     5382.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26547
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.4838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          .014
_exptl_crystal_size_mid          .01
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.608(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                7439
_reflns_number_total             8402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801040d.txt
_cod_data_source_block           sadn
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7003892