XeF~2~.2CrF~4~ and XeF~5~^+^CrF~5~^-^: Syntheses, Crystal Structures, and Some Properties
Dr. Karel Lutar; Dr. Horst Borrmann; Prof. Dr. Boris Žemva; Inorganic Chemistry 37 (1998) 3002–3006; doi:10.1021/ic971580c

data_4322837
_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
;
 XeF~2~.2CrF~4~ and XeF~5~^+^CrF~5~^-^: Syntheses, Crystal Structures, and
 Some Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3002
_journal_page_last               3006
_journal_paper_doi               10.1021/ic971580c
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         XeF~5~^+^CrF~5~^-^
_chemical_formula_sum            'Cr F10 Xe'
_chemical_formula_weight         373.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_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            16
_cell_length_a                   18.281(13)
_cell_length_b                   8.429(7)
_cell_length_c                   18.521(12)
_cell_measurement_reflns_used    505
_cell_measurement_temperature    268(2)
_cell_volume                     2854(4)
_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    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      268(2)
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       oscillation
_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  0.1594
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7486
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    6.411
_exptl_absorpt_correction_type   'not appl.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+105.2705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                1545
_reflns_number_total             1863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971580c_2.cif
_cod_data_source_block           xef5crf5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+105.2705P] 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^)+(0.0716P)^2^+105.2705P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322837