2,8-Dithia-1-phospha-5-arsabicyclo[3.3.0]octane 1-Oxide
Jurkschat, K.; Schollmeyer, D.; Acta Crystallographica Section C 52 (1996) 250–252; doi:10.1107/S0108270195011449

data_2004395
_publ_section_title
;
 2,8-Dithia-1-phospha-5-arsabicyclo[3.3.0]octane 1-Oxide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              250
_journal_page_last               252
_journal_paper_doi               10.1107/S0108270195011449
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H8 As O P S2'
_chemical_formula_weight         242.11
_chemical_name_systematic
;
2,8-Dithia-1-phospha-5-arsabicyclo[3.3.0]octan-1-oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                71.240(10)
_cell_angle_beta                 78.88(3)
_cell_angle_gamma                63.29(3)
_cell_formula_units_Z            2
_cell_length_a                   6.522(3)
_cell_length_b                   6.8520(10)
_cell_length_c                   10.5390(10)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     397.7(2)
_computing_cell_refinement       'CELSIUS (Svenson, 1974)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager \& Gattow, 1971)'
_computing_molecular_graphics    'ORTEPII  (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2495
_diffrn_reflns_theta_max         14.99
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_type   '(DIFABS (Walker, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.50
_refine_diff_density_max         .543
_refine_diff_density_min         -.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.3211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0826
_refine_ls_wR_factor_obs         0.0797
_reflns_number_observed          2069
_reflns_number_total             2307
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1062.cif
_cod_data_source_block           jas1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.3211P] 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^)+(0.0467P)^2^+0.3211P] 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               2004395