Morpholinium dimorpholinidodithiophosphate
Ziemer, Burkhard; Rabis, Annegrit; Acta Crystallographica Section C 56 (2000) e33–e33; doi:10.1107/S010827019901639X

data_2010568
_publ_section_title
;
 Morpholinium dimorpholinidodithiophosphate
;
_journal_data_validation_number  IUC9900189
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e33
_journal_page_last               e33
_journal_paper_doi               10.1107/S010827019901639X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C4 H10 N O 1+, C8 H16 N2 O2 P S2 1-'
_chemical_formula_sum            'C12 H26 N3 O3 P S2'
_chemical_formula_weight         355.45
_chemical_name_systematic
;
 Morpholinium-dimorpholidodithiophosphate
;
_chemical_temperature_decomposition 353
_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-93
_cell_angle_alpha                95.78(4)
_cell_angle_beta                 98.68(4)
_cell_angle_gamma                98.51(4)
_cell_formula_units_Z            2
_cell_length_a                   7.355(2)
_cell_length_b                   8.291(3)
_cell_length_c                   14.374(5)
_cell_measurement_reflns_used    4803
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     850.1(5)
_computing_cell_refinement       'IPDS-2.75 (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS-2.75 (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS-2.75 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XSTEP (Stoe & Cie, 1997)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       '\f-oscill., \f-incr. = 1.5\%; 147 exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1013
_diffrn_reflns_av_sigmaI/netI    .1222
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6844
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .420
_exptl_absorpt_correction_T_max  .925
_exptl_absorpt_correction_T_min  .847
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'see Experimental'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .19
_refine_diff_density_max         .536
_refine_diff_density_min         -.462
_refine_ls_extinction_coef       .003(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   .903
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .913
_refine_ls_R_factor_all          .096
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0823P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .153
_refine_ls_wR_factor_ref         .137
_reflns_number_gt                1833
_reflns_number_total             2881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0196.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '353
(decomposition)'. The value '353 (decomposition)' was changed to
'353'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '353
(decomposition)'. The value '353 (decomposition)' was changed to
'353'.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0823P)^2^] 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^)+(0.0823P)^2^]
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               2010568