#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003261
loop_
_publ_author_name
'Staples, R. J.'
'Carlson, T.'
'Wang, S.'
'Fackler, Jnr, J. P.'
_publ_section_title
;
 Dimethyldiphenylphosphonium Iodide, [PPh₂(CH₃)₂]⁺.I^{-^}, and
 Dimethyldiphenylphosphonium Bromide, [PPh₂(CH₃)₂]⁺.Br^{-^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              498
_journal_page_last               500
_journal_paper_doi               10.1107/S0108270194009157
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from CH₂Cl₂/Et₂O'
_chemical_formula_moiety         'C14 H16 Br1 P1'
_chemical_formula_sum            'C14 H16 Br P'
_chemical_formula_weight         295.158
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   11.603(2)
_cell_length_b                   11.603(2)
_cell_length_c                   17.968(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     2094.9(8)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2464
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.00
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       'thin needles'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.02
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     74
_refine_ls_number_reflns         757
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.00100Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0464
_reflns_number_observed          757
_reflns_number_total             924
_reflns_observed_criterion       F~o~^2^>2\s(F~o~)^2^
_cod_data_source_file            hr1009.cif
_cod_data_source_block           hr1009b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F~o~) +
0.00100F~o~^2^]' 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~) + 0.00100F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2094.9(9)
_cod_original_formula_sum        'C14 H16 Br1 P1'
_cod_database_code               2003261
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x-y,-y,-z
y-x,y,1/2-z
x-y,x,5/6+z
y-x,-x,1/3+z
-y,-x,1/6-z
y,x,2/3-z
-y,x-y,2/3+z
y,y-x,1/6+z
-x,y-x,1/3-z
x,x-y,5/6-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br .4703(1) .0 .0 .064(1)
P .4270(1) .8540(2) .2500 .032(1)
C(1) .3837(6) .7530(6) .1691(3) .055(3)
C(2) .3557(6) .9597(5) .2469(3) .040(3)
C(3) .4009(7) 1.0639(6) .2969(4) .059(3)
C(4) .3491(10) 1.1475(7) .2960(6) .102(6)
C(5) .2516(12) 1.1224(11) .2448(6) .127(10)
C(6) .2067(11) 1.0240(12) .1958(5) .128(10)
C(7) .2587(8) .9395(9) .1968(4) .083(5)
H(1A) .4226 .6970 .1718 .080
H(1B) .2887 .6987 .1658 .080
H(1C) .4168 .8090 .1260 .080
H(3A) .4690 1.0778 .3321 .080
H(4A) .3802 1.2204 .3303 .080
H(5A) .2180 1.1830 .2446 .080
H(6A) .1361 1.0101 .1626 .080
H(7A) .2295 .8677 .1618 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(1) P C(2) . . 110.6(3) yes
C(1) P C(1) . 4_555 110.2(4) yes
C(2) P C(1) . 4_555 109.1(3) yes
C(1) P C(2) . 4_555 109.1(3) yes
C(2) P C(2) . 4_555 107.2(4) yes
C(1) P C(2) 4_555 4_555 110.6(3) yes
P C(2) C(3) . . 118.4(6) yes
P C(2) C(7) . . 121.7(6) yes
C(3) C(2) C(7) . . 119.9(8) yes
C(2) C(3) C(4) . . 120.1(7) yes
C(3) C(4) C(5) . . 117.7(9) yes
C(4) C(5) C(6) . . 124.0(10) yes
C(5) C(6) C(7) . . 119.0(10) yes
C(2) C(7) C(6) . . 120.0(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P C(1) 1.774(6) yes
P C(2) 1.791(8) yes
C(2) C(3) 1.382(9) yes
C(2) C(7) 1.370(10) yes
C(3) C(4) 1.370(10) yes
C(4) C(5) 1.37(2) yes
C(5) C(6) 1.330(10) yes
C(6) C(7) 1.39(2) yes
