Triorganophosphine‒dithiomonometaphosphoryl halides
Rabis, Annegrit; Ziemer, Burkhard; Wulff-Molder, Dirk; Meisel, Manfred; Beck, Sebastian; Acta Crystallographica Section C 58 (2002) o247–o250; doi:10.1107/S0108270102004080

data_2012646
_publ_section_title
;
 Triorganophosphine--dithiomonometaphosphoryl halides
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o247
_journal_page_last               o250
_journal_paper_doi               10.1107/S0108270102004080
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C9 H21 Br P2 S2'
_chemical_formula_sum            'C9 H21 Br P2 S2'
_chemical_formula_weight         335.23
_chemical_name_systematic
;
Tris-n-propylphosphine-dithiomonometaphosphoryl bromide
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                120
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_cell_length_c                   13.450(4)
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_cell_measurement_temperature    180(2)
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_cell_volume                     1546.4(7)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe& Cie, 1996)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
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_diffrn_reflns_limit_l_min       -16
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_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    3.104
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_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'trigonal prism'
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1136.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1546.3(7)
_cod_database_code               2012646
_cod_database_fobs_code          2012646