Triphenylphosphonium bromide
Bricklebank, N.; Godfrey, S. M.; McAuliffe, C. A.; Pritchard, R. G.; Acta Crystallographica Section C 49 (1993) 1017–1018; doi:10.1107/S0108270192013052

data_2001739
_publ_contact_author
;
        Dr Robin G. Pritchard
        Department of Chemistry
        University of Manchester Institute of Science and Technology
        PO Box 88
        Manchester M60 1QD
        England
;
_publ_section_title
;
 Triphenylphosphonium bromide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1017
_journal_page_last               1018
_journal_paper_doi               10.1107/S0108270192013052
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H16 Br P'
_chemical_formula_weight         343.2
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.951(5)
_cell_length_b                   12.269(3)
_cell_length_c                   11.754(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      10.42
_cell_volume                     1579.2(10)
_computing_cell_refinement       'Enraf-Nonius CAD4AJ'
_computing_data_collection       'Enraf-Nonius CAD4AJ'
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material
'TEXSAN FINISH (Molecular Structure Corporation, 1985)'
_computing_structure_refinement
'TEXSAN LS (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      23.0?
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1477
_diffrn_reflns_theta_max         24.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.66
_exptl_absorpt_correction_T_max  1.19
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       1.88209E-7
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.278
_refine_ls_hydrogen_treatment
;H atoms in calculated positions except for H attached to P which was
located in a difference map and refined isotropically
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         676
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.0109
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0562
_reflns_number_observed          676
_reflns_number_total             1456
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1023.cif
_cod_data_source_block           U172
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1579.0(10)
_cod_original_formula_sum        'C18 H16 Br1 P1'
_cod_database_code               2001739