Metal Coordinated HFA Unique Case
Z. Mazej; Horst Borrmann; Karel Lutar; Boris Žemva; Inorganic Chemistry 37 (1998) 5912–5914; doi:10.1021/ic980716j

data_4323141
_publ_contact_author
;
       Prof. Dr. Boris \<Zemva
       Jo\<zef Stefan Institute
       Jamova 39
       SI-1000 Ljubljana
       Slovenia
;
_publ_contact_author_email       BORIS.ZEMVA@IJS.SI
_publ_contact_author_fax         ' +386 61 123 21 25 '
_publ_contact_author_phone       ' +386 61 177 3540 '
_publ_section_title
;
 Metal Coordinated HFA Unique Case
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5912
_journal_page_last               5914
_journal_paper_doi               10.1021/ic980716j
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         La(HF)~2~(AsF~6~)~3~
_chemical_formula_sum            'As3 F20 H2 La'
_chemical_formula_weight         745.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.609(2)
_cell_length_b                   17.262(5)
_cell_length_c                   7.7003(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1410.2(6)
_computing_cell_refinement       'IPDS package (Stoe, 1995)'
_computing_data_collection       'IPDS package (Stoe, 1995)'
_computing_data_reduction        'IPDS package (Stoe, 1995)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4417
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    10.238
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                1068
_reflns_number_total             1171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980716j.cif
_cod_data_source_block           lahf2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.1985P] 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^)+(0.0382P)^2^+0.1985P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H2 As3 F20 La'
_cod_database_code               4323141