Structures of amino(triphenyl)phosphonium bromide and amino(triphenyl)phosphonium hexachloroantimonate
Pohl, E.; Gosink, H. J.; Herbst-Irmer, R.; Noltemeyer, M.; Roesky, H. W.; Sheldrick, G. M.; Acta Crystallographica Section C 49 (1993) 1280–1283; doi:10.1107/S0108270192013180

data_2001499
_publ_section_title
;
 Structures of amino(triphenyl)phosphonium bromide and
 amino(triphenyl)phosphonium hexachloroantimonate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1280
_journal_page_last               1283
_journal_paper_doi               10.1107/S0108270192013180
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C18 H17 N1 P1, Br'
_chemical_formula_sum            'C18 H17 Br N P'
_chemical_formula_weight         358.21
_chemical_name_systematic
;
 Aminotriphenylphosphonium bromide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9780(10)
_cell_length_b                   9.6280(10)
_cell_length_c                   15.530(2)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1641.5(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 19??)'
_computing_publication_material  SHELXL-92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-92 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.0(10)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle'
_diffrn_measurement_method       'Profile data from 2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0068
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3776
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       Block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.016(7)
_refine_ls_extinction_coef       0.0050(3)
_refine_ls_extinction_method     SHELXL-92
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment
;Coordinates of H atoms attached to N refined with distance restraints; those
 of
C-H H atoms not refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_obs          '0.0258 for F > 4\s(F)'
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[\s^2^(F~o~^2^) + (0.0241P)^2^ + 0.6395P] where
P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0598
_refine_ls_wR_factor_obs         '0.0547 for F > 4\s(F)'
_reflns_number_observed          3385
_reflns_number_total             3704
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1034.cif
_cod_data_source_block           alge
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_database_code               2001499