#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003607.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_2003607
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1207
_journal_page_last    	1209
_publ_section_title
;
Tris(4-tert-butylphenyl)thiophosphate, C~30~H~39~O~3~PS
;
_chemical_formula_moiety    	'C30 H39 O3 P1 S1'
_chemical_formula_sum            'C30 H39 O3 P S'
_[local]_cod_chemical_formula_sum_orig 'C30 H39 O3 P1 S1'
_chemical_formula_weight    	510.64
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 c {hexagonal axes}'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-y,x-y,z'
    'y-x,-x,z'
    '-y,-x,1/2+z'
    'y-x,y,1/2+z'
    'x,x-y,1/2+z'
    '2/3+x,1/3+y,1/3+z'
    '2/3-y,1/3+x-y,1/3+z'
    '2/3+y-x,1/3-x,1/3+z' '2/3-y,1/3-x,5/6+z'
    '2/3+y-x,1/3+y,5/6+z' '2/3+x,1/3+x-y,5/6+z'
    '1/3+x,2/3+y,2/3+z'
    '1/3-y,2/3+x-y,2/3+z'
    '1/3+y-x,2/3-x,2/3+z' '1/3-y,2/3-x,1/6+z'
    '1/3+y-x,2/3+y,1/6+z' '1/3+x,2/3+x-y,1/6+z'
_cell_length_a    	13.829(2)
_cell_length_b    	13.829(2)
_cell_length_c    	26.687(4)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	120
_cell_volume    	4419.6(13)
_cell_formula_units_Z    	6
_exptl_crystal_density_diffrn    	1.151
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	4.5
_cell_measurement_theta_max    	15.5
_exptl_absorpt_coefficient_mu    	0.191
_cell_measurement_temperature    	233(2)
_exptl_crystal_description    	'plate-like'
_exptl_crystal_size_max    	0.60
_exptl_crystal_size_mid    	0.60
_exptl_crystal_size_min    	0.40
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless, semi-transparent'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Syntex R3'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	15172
_reflns_number_total    	1780
_reflns_number_observed    	1644
_reflns_observed_criterion    	>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.028
_diffrn_reflns_theta_max    	32.5
_diffrn_reflns_limit_h_min    	-20
_diffrn_reflns_limit_h_max    	16
_diffrn_reflns_limit_k_min    	-11
_diffrn_reflns_limit_k_max    	20
_diffrn_reflns_limit_l_min    	-40
_diffrn_reflns_limit_l_max    	40
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	200
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	3.7max
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.044
_refine_ls_wR_factor_obs    	0.107
_refine_ls_goodness_of_fit_obs    	1.118
_refine_ls_number_reflns    	1780
_refine_ls_number_parameters    	158
_refine_ls_hydrogen_treatment    	'see text'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.00066F^2^]'
_refine_ls_shift/esd_max    	0.004
_refine_diff_density_max    	0.40
_refine_diff_density_min    	-0.17
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabC'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_u_iso_or_equiv
    P(1) .0 .0 .1106(1) .0305(2)
    S(1) .0 .0 .1821(1) .0388(2)
    O(1) .1169(1) .0542(1) .0834(1) .0373(4)
    C(1) .3867(2) -.0001(2) .1040(1) .0346(5)
    C(2) .3981(2) .0973(2) .0829(1) .0408(6)
    C(3) .3084(2) .1145(2) .0776(1) .0370(5)
    C(4) .2038(2) .0323(2) .0928(1) .0305(5)
    C(5) .1884(2) -.0649(2) .1140(1) .0372(5)
    C(6) .2803(2) -.0803(2) .1195(1) .0369(6)
    C(7) .4878(2) -.0164(3) .1092(1) .0469(6)
    C(8) .5384(3) -.0102(4) .0574(1) .071(1)
    C(9) .4578(4) -.1265(5) .1347(2) .089(2)
    C(10) .5778(4) .0790(6) .1414(2) .086(1)
    H(2) .4706(30) .1469(28) .0732(13) .055(9)
    H(3) .3129(31) .1808(30) .0620(15) .055(9)
    H(5) .1176(25) -.1184(25) .1242(13) .041(8)
    H(6) .2721(24) -.1438(24) .1360(10) .034(6)
    H(81) .5636(45) .0718(42) .0405(18) .088(14)
    H(82) .4795(46) -.0748(47) .0438(23) .088(16)
    H(83) .6020(30) -.0252(31) .0635(14) .062(10)
    H(91) .5227(61) -.1288(52) .1359(26) .133(23)
    H(92) .4149(38) -.1839(41) .1015(19) .080(14)
    H(93) .4213(41) -.1378(44) .1713(22) .090(15)
    H(101) .6062(63) .1454(56) .1221(24) .118(22)
    H(102) .6354(42) .0650(39) .1424(18) .082(13)
    H(103) .5487(49) .0765(53) .1759(30) .119(22)
_cod_database_code 2003607