#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003569.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_2003569
loop_
_publ_author_name
'Coles, S. J.'
'Edwards, P. G.'
'Hursthouse, M. B.'
'Read, P. W.'
_publ_section_title
;
 Dimorphism in Actinide Phosphides:
 Tetrakis[bis(2-dimethylphosphinoethyl)phosphido]thorium(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1060
_journal_page_last               1063
_journal_paper_doi               10.1107/S0108270194011790
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C32 H80 P12 Th'
_chemical_formula_weight         1068.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.93(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.919(5)
_cell_length_b                   10.307(9)
_cell_length_c                   16.23(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.08
_cell_volume                     2573(4)
_diffrn_measurement_device       'Enraf-Nonius Fast Area'
_diffrn_measurement_method       MADNES
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10577
_diffrn_reflns_theta_max         24.93
_exptl_absorpt_coefficient_mu    3.290
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.515
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6676
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²)+(0.0448P)²] where P = [max(Fₒ²,0)+2(Fc²)]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1026
_reflns_number_observed          3278
_reflns_number_total             6696
_reflns_observed_criterion       'F~o~ > 4\s(F~o~)'
_cod_data_source_file            jz1000.cif
_cod_data_source_block           jz1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~^2^)+(0.0448P)^2^]
where P = [max(F~o~^2^,0)+2(F~c~^2^)]/3' 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~^2^)+(0.0448P)^2^] where P =
[max(F~o~^2^,0)+2(F~c~^2^)]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2574(3)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003569
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Th(1) .2488(1) 1.0002(1) .2537(1) .026(1)
P(1) .3450(2) .8997(2) .4324(2) .030(1)
P(2) .3821(2) .8074(2) .2632(2) .035(1)
P(3) .5533(2) .6532(2) .0998(2) .045(1)
P(4) .3893(2) 1.1817(2) .2187(2) .038(1)
P(5) .2791(2) 1.2406(2) .3494(2) .041(1)
P(6) .2787(2) 1.3968(2) .6142(2) .057(1)
P(7) .1399(2) 1.1566(3) .0999(2) .043(1)
P(8) .2266(2) .8947(2) .0851(2) .039(1)
P(9) .2993(2) .5306(2) -.0416(1) .049(1)
P(10) .1257(2) .7732(2) .2674(2) .036(1)
P(11) .1011(2) 1.0560(2) .3184(2) .045(1)
P(12) -.0615(2) 1.4184(3) .3154(2) .106(2)
C(1) .4456(5) .9921(11) .4768(5) .047(2)
C(2) .3018(6) .8941(9) .5223(6) .047(2)
C(3) .3917(6) .7340(8) .4341(6) .036(2)
C(4) .4462(6) .7323(8) .3645(5) .036(2)
C(5) .4565(6) .7932(7) .1959(6) .038(3)
C(6) .4802(3) .6543(8) .1712(2) .034(3)
C(7) .5591(6) .4763(3) .0857(6) .060(4)
C(8) .6588(3) .6808(9) .1762(5) .072(4)
C(9) .4023(7) 1.1954(11) .1109(6) .067(4)
C(10) .5017(6) 1.1432(9) .2832(8) .060(4)
C(11) .3809(7) 1.3519(9) .2553(7) .060(4)
C(12) .3646(7) 1.3552(8) .3435(7) .049(4)
C(13) .2705(9) 1.2672(10) .4582(7) .084(4)
C(14) .2581(7) 1.3938(9) .4970(2) .065(4)
C(15) .1865(3) 1.2937(6) .6230(7) .080(4)
C(16) .2202(4) 1.5505(4) .6115(8) .080(4)
C(17) .1330(7) 1.3299(9) .1019(8) .073(3)
C(18) .0233(7) 1.1109(9) .0764(8) .073(3)
C(19) .1631(7) 1.1228(9) .0006(7) .053(4)
C(20) .1694(7) .9768(9) -.0180(6) .056(4)
C(21) .2289(7) .7203(8) .0472(7) .047(4)
C(22) .2815(6) .7006(4) -.0154(6) .048(4)
C(23) .1944(3) .4881(10) -.1151(4) .052(3)
C(24) .3639(3) .5581(9) -.1188(3) .072(5)
C(25) .1690(8) .6076(9) .2890(11) .109(7)
C(26) .0378(9) .7433(13) .1675(8) .119(6)
C(27) .0647(9) .7951(11) .3414(9) .087(4)
C(28) .0153(8) .9321(10) .3306(9) .087(4)
C(29) .0578(9) 1.2067(10) .3528(8) .084(4)
C(30) -.0302(7) 1.2467(4) .3067(9) .132(7)
C(31) -.1809(2) 1.3971(14) .2804(10) .144(6)
C(32) -.0648(7) 1.3993(4) .4266(3) .144(6)
H(1A) .4333(9) 1.0833(11) .4710(32) .070
H(1B) .4881(13) .9701(40) .4465(23) .070
H(1C) .4678(20) .9710(41) .5360(10) .070
H(2A) .2481(18) .8467(44) .5083(12) .070
H(2B) .2915(32) .9807(9) .5390(21) .070
H(2C) .3424(16) .8516(46) .5685(12) .070
H(3A) .4291(6) .7148(8) .4901(6) .043
H(3B) .3457(6) .6697(8) .4205(6) .043
H(4A) .4607(6) .6435(8) .3539(5) .043
H(4B) .5000(6) .7799(8) .3857(5) .043
H(5A) .4318(6) .8405(7) .1436(6) .045
H(5B) .5101(6) .8367(7) .2245(6) .045
H(6A) .4271(3) .6089(8) .1435(3) .040
H(6B) .5077(3) .6072(8) .2228(3) .040
H(7A) .5071(21) .4470(11) .0457(36) .090
H(7B) .5647(48) .4339(5) .1395(11) .090
H(7C) .6086(28) .4559(7) .0645(44) .090
H(8A) .6584(18) .7636(35) .2032(37) .107
H(8B) .7039(6) .6796(76) .1468(9) .107
H(8C) .6693(23) .6138(44) .2187(29) .107
H(9A) .3502(18) 1.2306(63) .0741(11) .100
H(9B) .4132(45) 1.1111(14) .0907(17) .100
H(9C) .4504(29) 1.2517(54) .1110(10) .100
H(10A) .5031(11) 1.1441(62) .3427(8) .090
H(10B) .5415(9) 1.2069(38) .2723(32) .090
H(10C) .5182(17) 1.0589(29) .2678(31) .090
H(11A) .4344(7) 1.3979(9) .2566(7) .072
H(11B) .3337(7) 1.3958(9) .2152(7) .072
H(12A) .3475(7) 1.4421(8) .3555(7) .059
H(12B) .4176(7) 1.3332(8) .3860(7) .059
H(13A) .2229(9) 1.2127(10) .4645(7) .101
H(13B) .3229(9) 1.2302(10) .4950(7) .101
H(14A) .1987(7) 1.4219(9) .4726(2) .079
H(14B) .2960(7) 1.4568(9) .4807(2) .079
H(15A) .1621(33) 1.3271(45) .6669(35) .120
H(15B) .2066(10) 1.2067(18) .6370(51) .120
H(15C) .1430(23) 1.2938(62) .5696(17) .120
H(16A) .2612(5) 1.6197(12) .6294(52) .120
H(16B) .1827(41) 1.5455(29) .6492(41) .120
H(16C) .1860(43) 1.5669(40) .5545(13) .120
H(17A) .1143(53) 1.3565(10) .1510(30) .110
H(17B) .0920(42) 1.3596(11) .0511(26) .110
H(17C) .1891(15) 1.3666(9) .1046(55) .110
H(18A) .0025(14) 1.1249(67) .1261(16) .110
H(18B) .0168(9) 1.0210(20) .0605(46) .110
H(18C) -.0096(10) 1.1632(50) .0303(31) .110
H(19A) .1179(7) 1.1611(9) -.0447(7) .064
H(19B) .2176(7) 1.1640(9) -.0001(7) .064
H(20A) .2018(7) .9640(9) -.0604(6) .067
H(20B) .1117(7) .9404(9) -.0397(6) .067
H(21A) .2521(7) .6654(8) .0963(7) .056
H(21B) .1697(7) .6925(8) .0215(7) .056
H(22A) .3377(6) .7412(4) .0068(6) .058
H(22B) .2530(6) .7453(4) -.0678(6) .058
H(23A) .1483(4) .5068(55) -.0887(15) .078
H(23B) .1938(15) .3974(16) -.1286(30) .078
H(23C) .1862(18) .5381(43) -.1665(16) .078
H(24A) .3799(41) .4761(9) -.1384(36) .107
H(24B) .4155(24) .6058(64) -.0919(14) .107
H(24C) .3302(18) .6067(63) -.1664(23) .107
H(25A) .2056(57) .6031(28) .3461(25) .163
H(25B) .2023(59) .5858(40) .2494(45) .163
H(25C) .1217(9) .5476(15) .2829(69) .163
H(26A) .0629(13) .7081(96) .1245(23) .179
H(26B) .0092(47) .8236(22) .1477(38) .179
H(26C) -.0036(38) .6830(81) .1792(17) .179
H(27A) .0222(9) .7258(11) .3349(9) .104
H(27B) .1028(9) .7893(11) .3985(9) .104
H(28A) -.0057(8) .9515(10) .3804(9) .104
H(28B) -.0337(8) .9318(10) .2806(9) .104
H(29A) .0589(9) 1.1973(10) .4125(8) .101
H(29B) .0972(9) 1.2767(10) .3488(8) .101
H(30A) -.0711(7) 1.1927(4) .3262(9) .159
H(30B) -.0375(7) 1.2276(4) .2467(9) .159
H(31A) -.2004(10) 1.4112(118) .2200(16) .216
H(31B) -.2084(4) 1.4585(81) .3094(59) .216
H(31C) -.1957(7) 1.3106(40) .2935(72) .216
H(32A) -.0722(79) 1.4827(19) .4501(23) .216
H(32B) -.0115(33) 1.3610(109) .4587(17) .216
H(32C) -.1127(48) 1.3441(96) .4292(7) .216
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P(11) Th(1) P(8) 120.81(9) yes
P(8) Th(1) P(2) 72.46(8) yes
P(8) Th(1) P(5) 142.63(8) yes
P(11) Th(1) P(4) 130.43(8) yes
P(2) Th(1) P(4) 82.49(9) yes
P(11) Th(1) P(10) 62.09(8) yes
P(2) Th(1) P(10) 86.87(9) yes
P(4) Th(1) P(10) 167.30(8) yes
P(8) Th(1) P(1) 132.45(8) yes
P(5) Th(1) P(1) 79.03(9) yes
P(10) Th(1) P(1) 81.30(8) yes
P(8) Th(1) P(7) 61.64(9) yes
P(5) Th(1) P(7) 88.20(10) yes
P(10) Th(1) P(7) 102.58(9) yes
C(2) P(1) C(1) 100.2(4) yes
C(1) P(1) C(3) 99.5(4) yes
C(1) P(1) Th(1) 111.4(3) yes
C(5) P(2) C(4) 101.8(4) yes
C(4) P(2) Th(1) 124.1(3) yes
C(8) P(3) C(6) 101.0(3) yes
C(10) P(4) C(9) 103.1(5) yes
C(9) P(4) C(11) 105.6(5) yes
C(9) P(4) Th(1) 119.5(4) yes
C(12) P(5) C(13) 101.4(5) yes
C(13) P(5) Th(1) 127.0(4) yes
C(16) P(6) C(15) 95.2(3) yes
C(17) P(7) C(19) 103.9(5) yes
C(19) P(7) C(18) 101.2(6) yes
C(19) P(7) Th(1) 115.1(3) yes
C(20) P(8) C(21) 100.5(4) yes
C(21) P(8) Th(1) 131.0(3) yes
C(24) P(9) C(22) 99.0(4) yes
C(27) P(10) C(25) 103.7(7) yes
C(25) P(10) C(26) 99.9(6) yes
C(25) P(10) Th(1) 120.1(4) yes
C(29) P(11) C(28) 101.4(6) yes
C(28) P(11) Th(1) 125.3(4) yes
C(32) P(12) C(30) 92.8(6) yes
C(4) C(3) P(1) 106.8(6) yes
C(6) C(5) P(2) 117.9(6) yes
C(12) C(11) P(4) 111.4(7) yes
C(14) C(13) P(5) 126.4(7) yes
C(20) C(19) P(7) 114.1(7) yes
C(22) C(21) P(8) 114.2(6) yes
C(28) C(27) P(10) 112.6(9) yes
C(30) C(29) P(11) 117.7(8) yes
P(11) Th(1) P(2) 141.23(8) yes
P(11) Th(1) P(5) 70.82(8) yes
P(2) Th(1) P(5) 122.85(9) yes
P(8) Th(1) P(4) 88.35(9) yes
P(5) Th(1) P(4) 63.31(9) yes
P(8) Th(1) P(10) 81.84(9) yes
P(5) Th(1) P(10) 128.95(10) yes
P(11) Th(1) P(1) 88.74(10) yes
P(2) Th(1) P(1) 62.51(8) yes
P(4) Th(1) P(1) 99.73(8) yes
P(11) Th(1) P(7) 81.36(10) yes
P(2) Th(1) P(7) 130.77(9) yes
P(4) Th(1) P(7) 79.50(9) yes
P(1) Th(1) P(7) 165.90(7) yes
C(2) P(1) C(3) 101.3(4) yes
C(2) P(1) Th(1) 125.6(3) yes
C(3) P(1) Th(1) 114.9(3) yes
C(5) P(2) Th(1) 127.6(3) yes
C(8) P(3) C(7) 99.9(4) yes
C(7) P(3) C(6) 98.3(4) yes
C(10) P(4) C(11) 99.1(5) yes
C(10) P(4) Th(1) 113.8(4) yes
C(11) P(4) Th(1) 113.3(4) yes
C(12) P(5) Th(1) 123.3(4) yes
C(16) P(6) C(14) 92.0(5) yes
C(14) P(6) C(15) 97.8(5) yes
C(17) P(7) C(18) 101.2(5) yes
C(17) P(7) Th(1) 121.9(4) yes
C(18) P(7) Th(1) 110.8(4) yes
C(20) P(8) Th(1) 125.9(3) yes
C(24) P(9) C(23) 99.7(3) yes
C(23) P(9) C(22) 102.0(4) yes
C(27) P(10) C(26) 101.1(6) yes
C(27) P(10) Th(1) 115.3(4) yes
C(26) P(10) Th(1) 114.0(4) yes
C(29) P(11) Th(1) 133.3(5) yes
C(32) P(12) C(31) 90.1(6) yes
C(31) P(12) C(30) 97.9(6) yes
C(3) C(4) P(2) 110.3(6) yes
C(5) C(6) P(3) 113.7(5) yes
C(11) C(12) P(5) 110.2(6) yes
C(13) C(14) P(6) 116.4(6) yes
C(19) C(20) P(8) 107.7(6) yes
C(21) C(22) P(9) 115.7(5) yes
C(27) C(28) P(11) 104.8(8) yes
C(29) C(30) P(12) 118.0(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Th(1) P(11) 2.870(4) yes
Th(1) P(2) 2.882(3) yes
Th(1) P(4) 3.079(3) yes
Th(1) P(1) 3.089(3) yes
P(1) C(2) 1.768(11) yes
P(1) C(3) 1.860(9) yes
P(2) C(4) 1.866(8) yes
P(3) C(7) 1.843(4) yes
P(4) C(10) 1.867(10) yes
P(4) C(11) 1.868(10) yes
P(5) C(13) 1.827(13) yes
P(6) C(14) 1.846(4) yes
P(7) C(17) 1.790(10) yes
P(7) C(18) 1.856(11) yes
P(8) C(21) 1.903(9) yes
P(9) C(23) 1.837(4) yes
P(10) C(27) 1.74(2) yes
P(10) C(26) 1.874(13) yes
P(11) C(28) 1.919(12) yes
P(12) C(31) 1.851(4) yes
C(3) C(4) 1.591(14) yes
C(11) C(12) 1.52(2) yes
C(19) C(20) 1.543(13) yes
C(27) C(28) 1.60(2) yes
Th(1) P(8) 2.881(4) yes
Th(1) P(5) 2.898(3) yes
Th(1) P(10) 3.097(3) yes
Th(1) P(7) 3.100(3) yes
P(1) C(1) 1.843(9) yes
P(2) C(5) 1.812(11) yes
P(3) C(8) 1.835(4) yes
P(3) C(6) 1.841(4) yes
P(4) C(9) 1.819(11) yes
P(5) C(12) 1.822(10) yes
P(6) C(16) 1.832(4) yes
P(6) C(15) 1.847(4) yes
P(7) C(19) 1.777(12) yes
P(8) C(20) 1.887(9) yes
P(9) C(24) 1.837(4) yes
P(9) C(22) 1.842(4) yes
P(10) C(25) 1.840(11) yes
P(11) C(29) 1.843(13) yes
P(12) C(32) 1.829(5) yes
P(12) C(30) 1.854(4) yes
C(5) C(6) 1.559(11) yes
C(13) C(14) 1.485(13) yes
C(21) C(22) 1.488(14) yes
C(29) C(30) 1.47(2) yes
