#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009871.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_2009871
loop_
_publ_author_name
'Evans, W. J.'
'Golden, R. E.'
'Ziller, J. W.'
_publ_section_title
Bis(μ-4-methylphenoxido-1:2κ²O)tris(triphenylphosphine)-1κ²P,2κP-dicopper(I)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1005
_journal_page_last               1007
_journal_paper_doi               10.1107/S0108270193012211
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C68 H59 Cu2 O2 P3'
_chemical_formula_weight         1128.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 101.809(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.5568(13)
_cell_length_b                   28.186(4)
_cell_length_c                   19.640(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    296
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10
_cell_volume                     5720.3(14)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8163
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.7286
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type
'empirical [\y-scan method, XEMP program in SHELXTL/PC (Sheldrick, 1990)]'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.54
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       '\c = 0.00004'
_refine_ls_extinction_method
'F* = Fc[1 + 0.002\cFc²/sin(2θ)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     677
_refine_ls_number_reflns         4800
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0015(F)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          4800
_reflns_number_total             6398
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            hh1062.cif
_cod_data_source_block           hh1062_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0015(F)^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) +
0.0015(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5720.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009871
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .36730(10) .64260(10) .26740(10) .0400(10)
Cu(2) .35450(10) .53550(10) .26480(10) .0490(10)
P(1) .3615(2) .68360(10) .36550(10) .0390(10)
P(2) .3783(2) .67270(10) .16300(10) .0380(10)
P(3) .3265(2) .46230(10) .23910(10) .0510(10)
O(1) .2310(5) .5890(2) .2609(3) .054(2)
O(2) .4878(5) .5834(2) .2943(3) .047(2)
C(1) .3445(8) .6481(3) .4408(4) .042(3)
C(2) .3760(9) .6009(3) .4430(5) .057(4)
C(3) .3659(10) .5729(3) .4997(5) .065(4)
C(4) .3232(9) .5926(4) .5546(5) .062(4)
C(5) .2908(9) .6396(3) .5541(5) .054(4)
C(6) .2999(8) .6670(3) .4969(4) .051(4)
C(7) .2290(8) .7259(3) .3609(4) .041(3)
C(8) .1028(9) .7085(4) .3402(4) .056(4)
C(9) -.0018(10) .7396(5) .3351(5) .072(5)
C(10) .0191(11) .7869(4) .3483(5) .068(5)
C(11) .1414(10) .8036(4) .3695(5) .062(4)
C(12) .2464(9) .7737(3) .3753(5) .052(4)
C(13) .5043(8) .7203(3) .3946(4) .041(3)
C(14) .5513(9) .7451(3) .3448(5) .049(4)
C(15) .6575(9) .7739(3) .3633(5) .056(4)
C(16) .7192(9) .7785(4) .4301(6) .073(5)
C(17) .6735(9) .7543(4) .4814(5) .073(5)
C(18) .5664(9) .7255(3) .4629(5) .064(4)
C(19) .2386(8) .7105(3) .1277(4) .038(3)
C(20) .1944(8) .7398(3) .1743(5) .047(4)
C(21) .0877(9) .7687(3) .1519(5) .064(4)
C(22) .0280(9) .7700(4) .0847(5) .064(4)
C(23) .0688(9) .7405(4) .0384(5) .069(4)
C(24) .1750(8) .7109(3) .0592(5) .053(4)
C(25) .3842(8) .6312(3) .0925(4) .046(3)
C(26) .3356(9) .5864(3) .0950(5) .058(4)
C(27) .3416(11) .5543(4) .0426(7) .088(6)
C(28) .3878(12) .5666(5) -.0139(6) .087(6)
C(29) .4352(11) .6122(4) -.0174(5) .075(5)
C(30) .4317(9) .6440(3) .0338(4) .057(4)
C(31) .5167(8) .7117(3) .1609(4) .040(3)
C(32) .5046(9) .7596(3) .1448(4) .049(4)
C(33) .6161(10) .7873(3) .1496(5) .060(4)
C(34) .7349(11) .7674(4) .1694(5) .070(5)
C(35) .7490(9) .7205(4) .1849(5) .065(4)
C(36) .6402(9) .6925(3) .1810(4) .050(4)
C(37) .4750(9) .4295(3) .2360(5) .052(4)
C(38) .4842(10) .3814(3) .2480(5) .061(4)
C(39) .5991(12) .3578(4) .2461(5) .075(5)
C(40) .7016(12) .3821(4) .2338(5) .078(5)
C(41) .6969(12) .4302(5) .2227(7) .098(6)
C(42) .5815(11) .4536(3) .2245(6) .076(5)
C(43) .2582(10) .4314(3) .3048(5) .054(4)
C(44) .1414(12) .4084(4) .2922(6) .087(5)
C(45) .0931(12) .3884(4) .3460(8) .097(6)
C(46) .1595(16) .3918(4) .4116(7) .097(7)
C(47) .2785(15) .4125(5) .4258(6) .103(7)
C(48) .3242(11) .4330(4) .3721(6) .084(5)
C(49) .2168(11) .4482(3) .1575(5) .064(4)
C(50) .2441(14) .4152(4) .1111(6) .109(6)
C(51) .1562(18) .4065(5) .0504(7) .156(9)
C(52) .0423(17) .4292(5) .0352(7) .149(9)
C(53) .0157(13) .4633(5) .0777(7) .113(6)
C(54) .1034(11) .4732(4) .1389(6) .082(5)
C(55) .1051(8) .5861(3) .2354(5) .043(3)
C(56) .0275(9) .5552(3) .2647(5) .058(4)
C(57) -.1011(9) .5497(3) .2367(5) .061(4)
C(58) -.1600(9) .5743(3) .1781(5) .055(4)
C(59) -.0856(9) .6055(3) .1515(5) .058(4)
C(60) .0420(9) .6122(3) .1794(5) .057(4)
C(61) -.3015(9) .5651(4) .1458(6) .088(5)
C(62) .6068(8) .5803(3) .3332(4) .038(3)
C(63) .6551(8) .5375(3) .3640(5) .056(4)
C(64) .7807(9) .5345(4) .4016(5) .073(5)
C(65) .8624(9) .5728(4) .4116(5) .061(4)
C(66) .8149(9) .6160(4) .3833(5) .062(4)
C(67) .6896(9) .6189(3) .3449(5) .055(4)
C(68) 1.0021(9) .5688(4) .4513(6) .098(6)
H(2A) .4068 .5872 .4046 ?
H(3A) .3881 .5399 .5006 ?
H(4A) .3164 .5735 .5941 ?
H(5A) .2599 .6533 .5924 ?
H(6A) .2773 .7001 .4960 ?
H(8A) .0894 .6755 .3292 ?
H(9A) -.0885 .7276 .3224 ?
H(10A) -.0531 .8083 .3433 ?
H(11A) .1548 .8367 .3800 ?
H(12A) .3328 .7858 .3891 ?
H(14A) .5088 .7421 .2969 ?
H(15A) .6891 .7906 .3276 ?
H(16A) .7925 .7992 .4422 ?
H(17A) .7178 .7566 .5291 ?
H(18A) .5331 .7092 .4984 ?
H(20A) .2378 .7394 .2223 ?
H(21A) .0565 .7883 .1849 ?
H(22A) -.0432 .7913 .0694 ?
H(23A) .0253 .7410 -.0095 ?
H(24A) .2040 .6902 .0267 ?
H(26A) .2983 .5775 .1338 ?
H(27A) .3103 .5225 .0455 ?
H(28A) .3912 .5440 -.0501 ?
H(29A) .4697 .6213 -.0571 ?
H(30A) .4621 .6758 .0306 ?
H(32A) .4201 .7733 .1304 ?
H(33A) .6078 .8205 .1392 ?
H(34A) .8102 .7869 .1712 ?
H(35A) .8341 .7073 .1992 ?
H(36A) .6493 .6593 .1914 ?
H(38A) .4114 .3642 .2578 ?
H(39A) .6049 .3242 .2542 ?
H(40A) .7794 .3648 .2326 ?
H(41A) .7705 .4470 .2133 ?
H(42A) .5760 .4874 .2188 ?
H(44A) .0933 .4061 .2452 ?
H(45A) .0125 .3714 .3366 ?
H(46A) .1225 .3804 .4492 ?
H(47A) .3311 .4122 .4719 ?
H(48A) .4036 .4507 .3820 ?
H(50A) .3243 .3981 .1228 ?
H(51A) .1775 .3846 .0170 ?
H(52A) -.0228 .4203 -.0045 ?
H(53A) -.0619 .4819 .0654 ?
H(54A) .0851 .4975 .1696 ?
H(56A) .0661 .5373 .3051 ?
H(57A) -.1529 .5285 .2579 ?
H(59A) -.1249 .6234 .1111 ?
H(60A) .0896 .6357 .1597 ?
H(61A) -.3285 .5846 .1054 ?
H(61B) -.3136 .5323 .1330 ?
H(61C) -.3523 .5726 .1797 ?
H(63A) .5996 .5102 .3579 ?
H(64A) .8128 .5046 .4212 ?
H(66A) .8695 .6435 .3908 ?
H(67A) .6592 .6488 .3244 ?
H(68A) 1.0180 .5367 .4670 ?
H(68B) 1.0609 .5772 .4219 ?
H(68C) 1.0147 .5897 .4907 ?
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(1) Cu(1) P(2) 127.00(10) yes
P(1) Cu(1) O(2) 108.2(2) yes
P(2) Cu(1) O(2) 112.9(2) yes
P(3) Cu(2) O(1) 132.0(2) yes
O(1) Cu(2) O(2) 85.0(2) yes
Cu(1) P(1) C(7) 116.5(3) no
Cu(1) P(1) C(13) 113.2(3) no
C(7) P(1) C(13) 102.8(4) no
Cu(1) P(2) C(25) 117.9(3) no
Cu(1) P(2) C(31) 115.9(2) no
C(25) P(2) C(31) 102.6(4) no
Cu(2) P(3) C(43) 110.5(3) no
Cu(2) P(3) C(49) 116.9(3) no
C(43) P(3) C(49) 104.3(5) no
Cu(1) O(1) C(55) 134.5(5) yes
Cu(1) O(2) Cu(2) 96.5(2) yes
Cu(2) O(2) C(62) 131.4(5) yes
P(1) C(1) C(6) 122.5(6) no
C(1) C(2) C(3) 121.2(9) no
C(3) C(4) C(5) 120.6(9) no
C(1) C(6) C(5) 121.3(8) no
P(1) C(7) C(12) 123.9(7) no
C(7) C(8) C(9) 119.6(9) no
C(9) C(10) C(11) 120.1(10) no
C(7) C(12) C(11) 120.6(8) no
P(1) C(13) C(18) 124.5(7) no
C(13) C(14) C(15) 120.4(8) no
C(15) C(16) C(17) 119.4(9) no
C(13) C(18) C(17) 121.4(9) no
P(2) C(19) C(24) 124.6(7) no
C(19) C(20) C(21) 120.1(8) no
C(21) C(22) C(23) 119.3(9) no
C(19) C(24) C(23) 119.7(9) no
P(2) C(25) C(30) 122.4(7) no
P(1) Cu(1) O(1) 106.6(2) yes
P(2) Cu(1) O(1) 112.6(2) yes
O(1) Cu(1) O(2) 79.3(2) yes
P(3) Cu(2) O(2) 142.9(2) yes
Cu(1) P(1) C(1) 115.8(3) no
C(1) P(1) C(7) 101.3(4) no
C(1) P(1) C(13) 105.6(4) no
Cu(1) P(2) C(19) 112.1(3) no
C(19) P(2) C(25) 103.6(4) no
C(19) P(2) C(31) 103.0(4) no
Cu(2) P(3) C(37) 114.8(3) no
C(37) P(3) C(43) 104.3(4) no
C(37) P(3) C(49) 104.8(4) no
Cu(1) O(1) Cu(2) 96.3(2) yes
Cu(2) O(1) C(55) 124.6(5) yes
Cu(1) O(2) C(62) 130.4(5) yes
P(1) C(1) C(2) 119.6(7) no
C(2) C(1) C(6) 118.0(8) no
C(2) C(3) C(4) 119.6(9) no
C(4) C(5) C(6) 119.3(9) no
P(1) C(7) C(8) 117.5(7) no
C(8) C(7) C(12) 118.6(8) no
C(8) C(9) C(10) 120.2(10) no
C(10) C(11) C(12) 120.9(10) no
P(1) C(13) C(14) 117.4(6) no
C(14) C(13) C(18) 118.1(8) no
C(14) C(15) C(16) 121.5(10) no
C(16) C(17) C(18) 119.2(8) no
P(2) C(19) C(20) 116.8(6) no
C(20) C(19) C(24) 118.6(7) no
C(20) C(21) C(22) 121.2(10) no
C(22) C(23) C(24) 121.1(8) no
P(2) C(25) C(26) 119.6(7) no
C(26) C(25) C(30) 117.9(8) no
C(25) C(26) C(27) 120.2(10) no
C(27) C(28) C(29) 118.4(11) no
C(25) C(30) C(29) 120.9(9) no
P(2) C(31) C(36) 117.6(7) no
C(31) C(32) C(33) 119.4(8) no
C(33) C(34) C(35) 121.3(10) no
C(31) C(36) C(35) 120.9(9) no
P(3) C(37) C(42) 119.5(7) no
C(37) C(38) C(39) 119.8(10) no
C(39) C(40) C(41) 121.8(12) no
C(37) C(42) C(41) 121.4(10) no
P(3) C(43) C(48) 118.2(8) no
C(43) C(44) C(45) 120.9(10) no
C(45) C(46) C(47) 120.6(14) no
C(43) C(48) C(47) 122.7(11) no
P(3) C(49) C(54) 119.1(8) no
C(49) C(50) C(51) 120.0(13) no
C(51) C(52) C(53) 119.7(13) no
C(49) C(54) C(53) 121.3(11) no
O(1) C(55) C(60) 123.6(8) no
C(55) C(56) C(57) 121.6(8) no
C(57) C(58) C(59) 116.8(8) no
C(59) C(58) C(61) 123.2(9) no
C(55) C(60) C(59) 121.7(9) no
O(2) C(62) C(67) 122.2(7) no
C(62) C(63) C(64) 120.6(8) no
C(64) C(65) C(66) 117.9(8) no
C(66) C(65) C(68) 120.1(9) no
C(62) C(67) C(66) 123.0(8) no
C(26) C(27) C(28) 121.7(11) no
C(28) C(29) C(30) 120.8(11) no
P(2) C(31) C(32) 123.5(7) no
C(32) C(31) C(36) 118.7(8) no
C(32) C(33) C(34) 120.4(9) no
C(34) C(35) C(36) 119.4(9) no
P(3) C(37) C(38) 121.5(8) no
C(38) C(37) C(42) 119.0(9) no
C(38) C(39) C(40) 120.1(10) no
C(40) C(41) C(42) 117.9(12) no
P(3) C(43) C(44) 124.8(8) no
C(44) C(43) C(48) 116.9(10) no
C(44) C(45) C(46) 120.2(12) no
C(46) C(47) C(48) 118.5(11) no
P(3) C(49) C(50) 123.3(9) no
C(50) C(49) C(54) 117.5(9) no
C(50) C(51) C(52) 121.5(13) no
C(52) C(53) C(54) 119.7(13) no
O(1) C(55) C(56) 120.8(7) no
C(56) C(55) C(60) 115.6(8) no
C(56) C(57) C(58) 121.3(9) no
C(57) C(58) C(61) 120.0(9) no
C(58) C(59) C(60) 122.7(9) no
O(2) C(62) C(63) 121.5(7) no
C(63) C(62) C(67) 116.4(7) no
C(63) C(64) C(65) 122.4(9) no
C(64) C(65) C(68) 122.0(10) no
C(65) C(66) C(67) 119.8(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) P(1) 2.258(2) yes
Cu(1) O(1) 2.071(6) yes
Cu(2) P(3) 2.129(3) yes
Cu(2) O(2) 1.952(5) yes
P(1) C(7) 1.826(9) yes
P(2) C(19) 1.837(8) yes
P(2) C(31) 1.836(9) yes
P(3) C(43) 1.823(11) yes
O(1) C(55) 1.324(9) yes
C(1) C(2) 1.370(12) no
C(2) C(3) 1.386(14) no
C(4) C(5) 1.366(15) no
C(7) C(8) 1.399(12) no
C(8) C(9) 1.397(15) no
C(10) C(11) 1.357(15) no
C(13) C(14) 1.375(13) no
C(14) C(15) 1.371(12) no
C(16) C(17) 1.382(16) no
C(19) C(20) 1.384(13) no
C(20) C(21) 1.386(13) no
C(22) C(23) 1.365(15) no
C(25) C(26) 1.368(13) no
C(26) C(27) 1.381(16) no
C(28) C(29) 1.386(18) no
C(31) C(32) 1.385(12) no
C(32) C(33) 1.399(14) no
C(34) C(35) 1.358(17) no
C(37) C(38) 1.378(13) no
C(38) C(39) 1.389(16) no
C(40) C(41) 1.372(18) no
C(43) C(44) 1.370(15) no
C(44) C(45) 1.38(2) no
C(46) C(47) 1.36(2) no
C(49) C(50) 1.373(15) no
C(49) C(54) 1.372(15) no
C(51) C(52) 1.34(2) no
C(53) C(54) 1.385(16) no
C(55) C(60) 1.376(12) no
C(57) C(58) 1.377(13) no
C(58) C(61) 1.521(12) no
C(62) C(63) 1.399(12) no
C(63) C(64) 1.381(12) no
C(65) C(66) 1.388(15) no
C(66) C(67) 1.385(12) no
C(50) C(51) 1.376(18) no
C(52) C(53) 1.34(2) no
C(55) C(56) 1.396(13) no
C(56) C(57) 1.366(13) no
C(58) C(59) 1.354(14) no
C(59) C(60) 1.360(13) no
C(62) C(67) 1.384(12) no
C(64) C(65) 1.371(15) no
C(65) C(68) 1.524(12) no
Cu(1) Cu(2) 3.0220(10) no
Cu(1) P(2) 2.244(2) yes
Cu(1) O(2) 2.097(5) yes
Cu(2) O(1) 1.986(6) yes
P(1) C(1) 1.827(9) yes
P(1) C(13) 1.821(8) yes
P(2) C(25) 1.822(9) yes
P(3) C(37) 1.832(10) yes
P(3) C(49) 1.820(9) yes
O(2) C(62) 1.334(9) yes
C(1) C(6) 1.390(13) no
C(3) C(4) 1.368(15) no
C(5) C(6) 1.383(13) no
C(7) C(12) 1.382(13) no
C(9) C(10) 1.367(17) no
C(11) C(12) 1.377(14) no
C(13) C(18) 1.374(11) no
C(15) C(16) 1.346(14) no
C(17) C(18) 1.379(14) no
C(19) C(24) 1.375(11) no
C(21) C(22) 1.342(14) no
C(23) C(24) 1.390(13) no
C(35) C(36) 1.384(14) no
C(39) C(40) 1.344(18) no
C(41) C(42) 1.392(17) no
C(43) C(48) 1.364(13) no
C(45) C(46) 1.337(19) no
C(25) C(30) 1.397(13) no
C(27) C(28) 1.345(19) no
C(29) C(30) 1.352(15) no
C(31) C(36) 1.392(12) no
C(33) C(34) 1.355(15) no
C(37) C(42) 1.371(15) no
C(47) C(48) 1.373(18) no
