9,9,10,10-Tetrafluoro-1,3,5,7-tetrathio-2,4,6,8-tetraaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1^3,7^]decane, P~4~O~4~(CF~2~)~2~S~4~: a cage structure related to P~4~O~6~
Jones, P. G.; Weinkauf, A.; Acta Crystallographica Section C 49 (1993) 1810–1811; doi:10.1107/S0108270193003014

data_2001345
_publ_section_title
;9,9,10,10-Tetrafluoro-1,3,5,7-tetrathio-2,4,6,8-tetraaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1^3,7^]decane,
 P~4~O~4~(CF~2~)~2~S~4~: a cage structure related to P~4~O~6~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1810
_journal_page_last               1811
_journal_paper_doi               10.1107/S0108270193003014
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C2 F4 O4 P4 S4'
_chemical_formula_weight         416.1
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.283(2)
_cell_length_b                   6.428(2)
_cell_length_c                   12.707(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     663.2(3)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3067
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.2
_exptl_absorpt_correction_T_max  1.11
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.4
_refine_ls_extinction_coef       'x = 0.0017(5)'
_refine_ls_extinction_method     'F~corr~ = F/(1+0.002xF^2^/sin2\q)^-0.25^'
_refine_ls_goodness_of_fit_obs   2.0
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1416
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1416
_reflns_number_total             1538
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ha1040.cif
_cod_data_source_block           ha1040_structure_1_of_1
_cod_depositor_comments
;
 Adding the '-x,-y,-z' and 'x+1/2,-y,z+1/2' symmetry operations and updating
 space group information.

 Antanas Vaitkus,
 2017-11-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0002F^2^]' 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^(F)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        663.3(3)
_cod_original_sg_symbol_H-M      'P1 2/n 1'
_cod_database_code               2001345