Triphenylpropargylphosphonium Bromide
Steiner, Th.; Acta Crystallographica Section C 52 (1996) 2263–2266; doi:10.1107/S0108270196004490

data_2005379
_publ_contact_author
;
   Dr. Thomas Steiner
   Institut f\"ur Kristallographie
   Freie Universit\"at Berlin
   Takustrasse 6
   D-14195 Berlin
   Germany
;
_publ_section_title
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 Triphenylpropargylphosphonium Bromide
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2263
_journal_page_last               2266
_journal_paper_doi               10.1107/S0108270196004490
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C21 H18 P +, Br -'
_chemical_formula_structural     '(C3 H3) (C6 H5)3 P +, Br -'
_chemical_formula_sum            'C21 H18 Br P'
_chemical_formula_weight         381.23
_chemical_name_systematic
;
 Triphenylpropargylphosphonium bromide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.868(5)
_cell_length_b                   11.953(2)
_cell_length_c                   20.403(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      10.3
_cell_volume                     3626.0(17)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1984)'
_computing_data_reduction        'CAD4 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius Turbo-CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2991
_diffrn_reflns_theta_max         59.65
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        10.2
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.879
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type
'semi-empirical (\y-scan) (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.220
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.2098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0827
_refine_ls_wR_factor_obs         0.0680
_reflns_number_observed          2361
_reflns_number_total             2763
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1184.cif
_cod_data_source_block           default
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.2098P] 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^)+(0.0376P)^2^+1.2098P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005379