Octahedral Coordination of Halide Ions (I-, Br-, Cl-) Sandwich Bonded with Tridentate Mercuracarborand-3 Receptors
Hans Lee; Carolyn B. Knobler; M. Frederick Hawthorne; Journal of the American Chemical Society 123 (2001) 8543–8549; doi:10.1021/ja010755l

data_4115674
_publ_contact_author
;
Hawthorne, M. F.,
Department of Chemistry and Biochemistry,
University of California,
Los Angeles, CA 90095-1569.  USA
;
_publ_contact_author_email       hawthorne@chem.ucla.edu
_publ_contact_author_fax         310-825-5490
_publ_contact_author_phone       310-825-7378
_publ_section_title
;
 Octahedral Coordination of Halide Ions (I-, Br-, Cl-) Sandwich Bonded
 with Tridentate Mercuracarborand-3 Receptors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8543
_journal_page_last               8549
_journal_paper_doi               10.1021/ja010755l
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety
; 
Li (H2O)4 [((CH3)2-C2B10H8Hg)3]2 I 2CH3CN
;
_chemical_formula_sum            'C14 H49 B30 Hg3 I0.5 Li0.5 N O2'
_chemical_formula_weight         1256.53
_chemical_name_common
;
Li tetraaquo [B-hexamethyl 9-mercuracarborand-3]2 iodide 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                61.16(2)
_cell_angle_beta                 82.34(2)
_cell_angle_gamma                86.58(2)
_cell_formula_units_Z            2
_cell_length_a                   13.312(8)
_cell_length_b                   13.982(9)
_cell_length_c                   13.995(9)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      9.9
_cell_volume                     2261(3)
_computing_cell_refinement       'UCLA software '
_computing_data_collection       'UCLA software '
_computing_data_reduction        'UCLA software '
_computing_molecular_graphics    'UCLA software '
_computing_publication_material  'UCLA software '
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Huber (Crystal Logic) '
_diffrn_measurement_method       'theta-2theta 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13203
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.519
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type
;
correction based on psi scan
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.342
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.00027(7)
_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_all   1.018
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_hydrogen_treatment
;
H included in structure factor calculations in calculated positions with 
isotropic displacement parameters based approximately on the value for the 
attached atom.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         13199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+23.8782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1709
_refine_ls_wR_factor_obs         0.1286
_reflns_number_observed          6469
_reflns_number_total             13203
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja010755l_1.cif
_cod_data_source_block           '[Li.(H2O)4][12.I].2CH3CN'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+23.8782P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+23.8782P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2261.5(25)
_cod_original_formula_sum        'C14 H49 B30 Hg3 I0.50 Li0.50 N O2'
_cod_database_code               4115674