Element-Element Bonds. IX.1 Structures of Tetrakis(trifluoromethyl)diphosphane and -diarsane: Experimental and Theoretical Investigations
Gerd Becker; Winfried Golla; Joseph Grobe; Karl Wilhelm Klinkhammer; Duc Le Van; Andreas H. Maulitz; Otto Mundt; Heinz Oberhammer; Martin Sachs; Inorganic Chemistry 38 (1999) 1099–1107; doi:10.1021/ic981218d

data_4321852
_publ_section_title
;
 Element-Element Bonds. IX.1 Structures of
 Tetrakis(trifluoromethyl)diphosphane and -diarsane: Experimental and
 Theoretical Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1099
_journal_page_last               1107
_journal_paper_doi               10.1021/ic981218d
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'synthesized by J. Grobe and W. Golla'
_chemical_formula_moiety         'C4 As2 F12'
_chemical_formula_structural     '(C F3)4 As2'
_chemical_formula_sum            'C4 As2 F12'
_chemical_formula_weight         425.88
_chemical_melting_point          221
_chemical_name_common
; 
tetrakis(trifluoromethyl)diarsane
;
_chemical_name_systematic
; 
tetrakis(trifluoromethyl)diarsane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record             '98-07-21 updated by O. Mundt'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.695(3)
_cell_length_b                   7.500(3)
_cell_length_c                   9.607(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    173(3)
_cell_measurement_theta_max      35.8
_cell_measurement_theta_min      30.3
_cell_volume                     534.9(3)
_computing_cell_refinement       'P3 (Siemens, 1990)'
_computing_data_collection       'P3 (Siemens, 1990)'
_computing_data_reduction        'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL Plus (Siemens, 1989)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(3)
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       Wyckoff
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1372
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             396
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       7824.4360(2252386)
_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   1.230
_refine_ls_goodness_of_fit_obs   1.298
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_restrained_S_obs      1.298
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.591
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.1086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1150
_refine_ls_wR_factor_obs         0.1117
_reflns_number_observed          1102
_reflns_number_total             1288
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981218d_2.cif
_cod_data_source_block           Tetrakis(trifluoromethyl)diarsane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.1086P] 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^)+(0.0704P)^2^+0.1086P] 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               4321852