#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003261.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_2003261
_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 Br1 P1'
_chemical_formula_sum            'C14 H16 Br P'
_[local]_cod_chemical_formula_sum_orig 'C14 H16 Br1 P1'
_chemical_formula_weight    	295.158
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    	11.603(2)
_cell_length_b    	11.603(2)
_cell_length_c    	17.968(5)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	120.
_cell_volume    	2094.9(9)
_cell_formula_units_Z    	6
_exptl_crystal_density_diffrn    	1.40
_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    	3.00
_cell_measurement_temperature    	296
_exptl_crystal_description    	'thin needles'
_exptl_crystal_size_max    	0.1
_exptl_crystal_size_mid    	0.08
_exptl_crystal_size_min    	0.05
_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    	0.781
_exptl_absorpt_correction_T_max    	0.908
_diffrn_reflns_number    	2464
_reflns_number_total    	924
_reflns_number_observed    	757
_reflns_observed_criterion    	F~o~^2^>2\s(F~o~)^2^
_diffrn_reflns_av_R_equivalents    	0.0265
_diffrn_reflns_theta_max    	22.5
_diffrn_reflns_limit_h_min    	-10
_diffrn_reflns_limit_h_max    	0
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	-19
_diffrn_reflns_limit_l_max    	19
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	97
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0390
_refine_ls_wR_factor_obs    	0.0464
_refine_ls_goodness_of_fit_obs    	1.02
_refine_ls_number_reflns    	757
_refine_ls_number_parameters    	74
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~) + 0.00100F~o~^2^]
;
_refine_ls_shift/esd_max    	0.002
_refine_diff_density_max    	0.39
_refine_diff_density_min    	-0.51
_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
    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
_cod_database_code 2003261