Synthesis and properties of a cationic bidentate Lewis acid.
Lee, Min Hyung; Gabbaï, François P; Inorganic chemistry 46 (2007) 8132–8138; doi:10.1021/ic700360a

data_4339482
_publ_section_title
;
 Synthesis and properties of a cationic bidentate Lewis acid.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8132
_journal_page_last               8138
_journal_paper_doi               10.1021/ic700360a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         1-{Mes2B}-8-{(2,6-Me2-4-Me3NC6H2)Hg}C10H6-OTf
_chemical_formula_sum            'C40 H45 B F3 Hg N O3 S'
_chemical_formula_weight         888.23
_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                 96.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.412(5)
_cell_length_b                   13.069(3)
_cell_length_c                   11.038(2)
_cell_measurement_temperature    140(2)
_cell_volume                     3645.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31409
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.334
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.707771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+4.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                7063
_reflns_number_total             8755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700360a-file003.cif
_cod_data_source_block           fsad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3645.3(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4339482