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_4322836
_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~2~ * 2CrF~4~'
_chemical_formula_sum            'Cr2 F10 Xe'
_chemical_formula_weight         425.30
_chemical_name_systematic
; 
 ? 
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.02(2)
_cell_angle_beta                 81.36(2)
_cell_angle_gamma                88.08(3)
_cell_formula_units_Z            4
_cell_length_a                   8.551(3)
_cell_length_b                   9.221(3)
_cell_length_c                   10.438(3)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    293(2)
_cell_volume                     789.6(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      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6651
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         5.40
_exptl_absorpt_coefficient_mu    7.099
_exptl_absorpt_correction_type   'not appl.'
_exptl_crystal_colour            ruby-red
_exptl_crystal_density_diffrn    3.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0472P)^2^+0.4840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                2656
_reflns_number_total             2801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971580c_1.cif
_cod_data_source_block           xef2crf4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.4840P] 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^)+(0.0472P)^2^+0.4840P] 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        789.7(4)
_cod_database_code               4322836