#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003260
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	498
_journal_page_last    	500
_publ_section_title
;
Dimethyldiphenylphosphonium Iodide, [PPh~2~(CH~3~)~2~]^+^.I^-^, and
Dimethyldiphenylphosphonium Bromide, [PPh~2~(CH~3~)~2~]^+^.Br^-^
;
_chemical_formula_moiety    	'C14 H16 I1 P1'
_chemical_formula_sum            'C14 H16 I P'
_[local]_cod_chemical_formula_sum_orig 'C14 H16 I1 P1'
_chemical_formula_weight    	342.159
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'
_symmetry_space_group_name_H-M    	'P 65 2 2'
_cell_length_a    	11.790(6)
_cell_length_b    	11.790(6)
_cell_length_c    	18.373(4)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	120.
_cell_volume    	2212(2)
_cell_formula_units_Z    	6
_exptl_crystal_density_diffrn    	1.54
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	12.5
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	2.229
_cell_measurement_temperature    	296
_exptl_crystal_description    	'thin plate needles'
_exptl_crystal_size_max    	0.3
_exptl_crystal_size_mid    	0.2
_exptl_crystal_size_min    	0.08
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colorless'
_chemical_compound_source    	'from CH~2~Cl~2~/Et~2~O'
_diffrn_measurement_device    	'R3m/E'
_diffrn_measurement_method    	'Wyckoff'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.623
_exptl_absorpt_correction_T_max    	0.999
_diffrn_reflns_number    	3175
_reflns_number_total    	973
_reflns_number_observed    	904
_reflns_observed_criterion    	F~o~^2^>2\s(F~o~)^2^
_diffrn_reflns_av_R_equivalents    	0.0170
_diffrn_reflns_theta_max    	22.5
_diffrn_reflns_limit_h_min    	-12
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	-19
_diffrn_reflns_limit_l_max    	0
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	97
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0210
_refine_ls_wR_factor_obs    	0.0242
_refine_ls_goodness_of_fit_obs    	1.13
_refine_ls_number_reflns    	904
_refine_ls_number_parameters    	74
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~) + 0.0002F~o~^2^]
;
_refine_ls_shift/esd_max    	0.019
_refine_diff_density_max    	0.32
_refine_diff_density_min    	-0.38
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    I .4704(1) .0 .0 .065(1)
    P .4262(1) .8525(1) .2500 .038(1)
    C(1) .3901(4) .7522(3) .1723(2) .056(2)
    C(2) .3560(4) .9565(3) .2434(2) .046(2)
    C(3) .3947(4) 1.0567(4) .2937(3) .064(2)
    C(4) .3419(6) 1.1375(5) .2920(4) .095(3)
    C(5) .2506(7) 1.1179(7) .2410(4) .113(5)
    C(6) .2103(6) 1.0198(7) .1916(3) .108(5)
    C(7) .2633(5) .9366(5) .1926(3) .078(3)
    H(1A) .4294 .6982 .1773 .080
    H(1B) .2970 .6975 .1671 .080
    H(1C) .4251 .8068 .1301 .080
    H(3A) .4854 1.0692 .3301 .080
    H(4A) .3695 1.2082 .3260 .080
    H(5A) .2145 1.1750 .2401 .080
    H(6A) .1442 1.0065 .1567 .080
    H(7A) .2383 .8680 .1574 .080