Tetrakis(diethylamino)phosphonium bromide hemihydrate
Liu, Yunqi; Fletcher, Michelle O.; Fronczek, Frank R.; Acta Crystallographica Section C 56 (2000) 1351–1353; doi:10.1107/S0108270100010453

data_2011495
_publ_section_title
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 Tetrakis(diethylamino)phosphonium bromide hemihydrate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1351
_journal_page_last               1353
_journal_paper_doi               10.1107/S0108270100010453
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H40 N4 P + , Br - , 0.5H2 O'
_chemical_formula_sum            'C16 H41 Br N4 O0.5 P'
_chemical_formula_weight         408.4
_chemical_melting_point          412
_chemical_name_systematic
;
Tetrakis(diethylamino)phosphonium bromide hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.144(2)
_cell_angle_beta                 91.799(2)
_cell_angle_gamma                90.246(2)
_cell_formula_units_Z            8
_cell_length_a                   14.2475(2)
_cell_length_b                   14.9756(3)
_cell_length_c                   20.7125(5)
_cell_measurement_reflns_used    43363
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     4413.98(15)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'please provide details'
_computing_data_reduction        DENZO
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLUTON (Spek, 1990)'
_computing_publication_material  'MAXUS (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .064
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43363
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    1.94
_exptl_absorpt_correction_T_max  .652
_exptl_absorpt_correction_T_min  .600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .22
_refine_diff_density_max         .66
_refine_diff_density_min         -.45
_refine_ls_extinction_coef       .00103(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .89
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         20107
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      .89
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .072
_reflns_number_gt                11547
_reflns_number_total             20107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1144.cif
_cod_data_source_block           III
_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:

'_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 
;
_cod_original_cell_volume        4414.0(3)
_cod_database_code               2011495
_cod_database_fobs_code          2011495