Solid-state NMR spectroscopic study of coordination compounds of XeF(2) with metal cations and the crystal structure of [Ba(XeF(2))(5)][AsF(6)](2).
Gerken, Michael; Hazendonk, Paul; Iuga, Adriana; Nieboer, Jared; Tramsek, Melita; Goreshnik, Evgeny; Zemva, Boris; Zheng, Shaohui; Autschbach, Jochen; Inorganic chemistry 46 (2007) 6069–6077; doi:10.1021/ic700557m

data_4339052
_publ_section_title
;
 Solid-state NMR spectroscopic study of coordination compounds of XeF(2)
 with metal cations and the crystal structure of
 [Ba(XeF(2))(5)][AsF(6)](2).
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6069
_journal_page_last               6077
_journal_paper_doi               10.1021/ic700557m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '5(F2 Xe), 2(As F6), Ba'
_chemical_formula_sum            'As2 Ba F22 Xe5'
_chemical_formula_weight         1361.68
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-09-09T14:08:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6604(14)
_cell_length_b                   13.658(2)
_cell_length_c                   13.7802(17)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.6986
_cell_measurement_theta_min      2.7303
_cell_volume                     2194.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        SIR92 (Altomare, et. al. 1994)
;
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device
;
        Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2007
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    12.555
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H., 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.000083(18)
_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   0.922
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                377
_reflns_number_total             711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic700557m-file009.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        2194.5(5)
_cod_original_sg_symbol_H-M      Fmmm
_cod_database_code               4339052