Ein gesättigter anorganischer Phosphor(V) Hydrazin-Schwefel(IV)-Sechsring mit Twist-Boot-Konformation
Udo Engelhardt; Brigitte Stromburg; André Simon; Acta Crystallographica Section C 50 (1994) 1104–1106; doi:10.1107/S0108270193013770

data_2009908
_publ_section_title
;
 Ein ges\"attigter anorganischer Phosphor(V)
 Hydrazin-Schwefel(IV)-Sechsring mit Twist-Boot-Konformation
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1104
_journal_page_last               1106
_journal_paper_doi               10.1107/S0108270193013770
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H21 N4 O6 P S2'
_chemical_formula_weight         436.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
' Cromer & Mann (1968), Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                63.21(4)
_cell_angle_beta                 84.78(4)
_cell_angle_gamma                88.10(4)
_cell_formula_units_Z            2
_cell_length_a                   8.912(4)
_cell_length_b                   11.139(6)
_cell_length_c                   11.507(5)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     1015.4(9)
_diffrn_measurement_device       'automatisches Stoe-Vierkreis'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2841
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.36
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.427(4)
_exptl_crystal_description       prismenf\"ormig
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.7(2)
_refine_ls_extinction_method     'isotrop (Larson, 1967)'
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2051
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         ' 0.36 [x von C(14)]'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1442
_reflns_number_total             2637
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1089.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1015(3)
_cod_database_code               2009908