#------------------------------------------------------------------------------
#$Date: 2017-11-21 15:08:46 +0100 (mar 21 de nov de 2017) $
#$Revision: 203415 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001345
loop_
_publ_author_name
'Jones, P. G.'
'Weinkauf, A.'
_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,
 P₄O₄(CF₂)₂S₄: a cage structure related to P₄O₆
;
_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       ω/2θ
_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     'Fcorr = F/(1+0.002xF²/sin2θ)^-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/[σ²(F)+0.0002F²]'
_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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) .26261(5) .41095(6) .13623(3) .02220(10)
P(2) .42706(5) .06743(6) .29648(3) .02280(10)
S(1) .26484(6) .59362(7) .02213(4) .0353(2)
S(2) .60060(6) -.11384(8) .34939(4) .0372(2)
O(1) .25000 .5149(2) .25000 .0246(5)
O(2) .25000 -.0374(2) .25000 .0241(5)
O(3) .38255(14) .23951(17) .37926(8) .0241(3)
C(1) .44559(19) .2387(3) .18067(12) .0245(4)
F(1) .46540(14) .11746(17) .09698(8) .0349(3)
F(2) .58028(12) .36018(18) .20892(9) .0353(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S(1) P(1) O(1) . 116.60(10) yes
O(1) P(1) C(1) . 99.60(10) yes
O(1) P(1) O(3) 2 102.30(10) yes
S(2) P(2) O(2) . 116.70(10) yes
O(2) P(2) C(1) . 99.70(10) yes
P(1) O(1) P(1) 2 131.10(10) yes
P(2) O(3) P(1) 2 130.30(10) yes
P(1) C(1) F(1) . 108.70(10) yes
P(1) C(1) F(2) . 108.40(10) yes
F(1) C(1) F(2) . 108.60(10) yes
S(1) P(1) C(1) . 118.30(10) yes
S(1) P(1) O(3) 2 117.10(10) yes
C(1) P(1) O(3) 2 99.90(10) yes
S(2) P(2) O(3) . 116.70(10) yes
S(2) P(2) C(1) . 118.30(10) yes
O(3) P(2) C(1) . 100.00(10) yes
P(2) O(2) P(2) 2 130.70(10) yes
P(1) C(1) P(2) . 113.50(10) yes
P(2) C(1) F(1) . 108.70(10) yes
P(2) C(1) F(2) . 108.90(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) S(1) . 1.8690(10) yes
P(1) C(1) . 1.872(2) yes
P(2) O(2) . 1.6160(10) yes
P(2) C(1) . 1.868(2) yes
C(1) F(1) . 1.354(2) yes
P(1) O(1) . 1.6150(10) yes
P(2) S(2) . 1.8690(10) yes
P(2) O(3) . 1.6180(10) yes
O(3) P(1) 2 1.6140(10) yes
C(1) F(2) . 1.351(2) yes
