#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009326.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_7009326
loop_
_publ_author_name
'Deacon, Glen B.'
'Feng, Tiecheng'
'Forsyth, Craig M.'
'Gitlits, Alex'
'Hockless, David C. R.'
'Shen, Qi'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 A simple synthesis and a structural survey of homoleptic rare
 earth(III) 2,6-diphenylphenolates
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              961
_journal_paper_doi               10.1039/a910277i
_journal_year                    2000
_chemical_formula_sum            'C54 H39 O3 Pr'
_chemical_formula_weight         876.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-05-05
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                116.39(3)
_cell_angle_beta                 92.77(3)
_cell_angle_gamma                101.30(2)
_cell_formula_units_Z            2
_cell_length_a                   15.827(6)
_cell_length_b                   13.506(5)
_cell_length_c                   11.012(3)
_cell_measurement_temperature    293
_cell_volume                     2043.0(14)
_computing_cell_refinement       'Enraf-NONIUS software'
_computing_data_collection       'Enraf-NONIUS software'
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       2theta/theta
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            .132680+05
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       needle
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .651
_refine_diff_density_min         -1.212
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.159
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         .081
_refine_ls_shift/esd_mean        .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_obs         .046
_cod_data_source_file            a910277i.txt
_cod_data_source_block           prodpp
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_original_formula_sum        'C54 O3 H39 Pr1'
_cod_database_code               7009326
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pr .279549(17) .20494(2) .22620(3) .04171(13) Uani ? ?
O1 .2248(2) .3361(3) .2046(3) .0524(16) Uani ? ?
C11 .1821(3) .4144(4) .2761(5) .044(2) Uani ? ?
C12 .1587(3) .4218(4) .4002(5) .044(2) Uani ? ?
C13 .1156(4) .5037(4) .4783(6) .058(3) Uani ? ?
C14 .0945(4) .5771(5) .4319(7) .067(3) Uani ? ?
C15 .1157(4) .5680(4) .3089(6) .060(3) Uani ? ?
C16 .1594(3) .4885(4) .2296(5) .049(2) Uani ? ?
C121 .1806(3) .3378(4) .4390(5) .047(2) Uani ? ?
C122 .2599(3) .3573(4) .5161(5) .053(2) Uani ? ?
C123 .2827(3) .2707(5) .5363(6) .059(3) Uani ? ?
C124 .2275(4) .1636(5) .4798(6) .062(3) Uani ? ?
C125 .1487(4) .1410(5) .4011(7) .065(3) Uani ? ?
C126 .1252(3) .2274(5) .3817(6) .059(3) Uani ? ?
C161 .1815(4) .4807(5) .0967(6) .059(3) Uani ? ?
C162 .1163(6) .4391(6) -.0165(8) .099(4) Uani ? ?
C163 .1367(10) .4331(8) -.1387(11) .144(8) Uani ? ?
C164 .2222(12) .4723(11) -.1459(12) .168(11) Uani ? ?
C165 .2861(8) .5170(12) -.0371(14) .161(8) Uani ? ?
C166 .2661(5) .5187(8) .0858(8) .107(5) Uani ? ?
O2 .4175(2) .2673(3) .3168(3) .0492(15) Uani ? ?
C21 .5009(3) .2752(4) .3019(5) .045(2) Uani ? ?
C22 .5242(3) .2426(4) .1709(5) .050(2) Uani ? ?
C23 .6112(4) .2472(5) .1548(6) .063(3) Uani ? ?
C24 .6752(4) .2849(5) .2671(7) .071(3) Uani ? ?
C25 .6516(3) .3147(5) .3936(6) .063(3) Uani ? ?
C26 .5654(3) .3117(4) .4162(5) .047(2) Uani ? ?
C221 .4541(3) .1975(4) .0484(5) .051(2) Uani ? ?
C222 .3939(3) .2590(4) .0455(5) .053(2) Uani ? ?
C223 .3274(4) .2140(5) -.0658(6) .064(3) Uani ? ?
C224 .3211(4) .1086(6) -.1729(6) .077(3) Uani ? ?
C225 .3804(5) .0472(6) -.1727(6) .083(3) Uani ? ?
C226 .4475(4) .0907(5) -.0632(6) .066(3) Uani ? ?
C261 .5401(3) .3383(4) .5531(5) .047(2) Uani ? ?
C262 .5467(5) .2670(5) .6122(7) .078(3) Uani ? ?
C263 .5204(5) .2878(7) .7368(8) .096(4) Uani ? ?
C264 .4882(5) .3804(6) .8068(6) .080(3) Uani ? ?
C265 .4814(4) .4526(5) .7527(6) .066(3) Uani ? ?
C266 .5068(4) .4305(5) .6269(6) .058(3) Uani ? ?
O3 .2120(2) .0346(3) .0787(3) .0528(16) Uani ? ?
C31 .1756(3) -.0775(4) .0118(5) .045(2) Uani ? ?
C32 .1932(3) -.1495(4) .0653(5) .048(2) Uani ? ?
C33 .1520(4) -.2649(4) -.0030(6) .056(2) Uani ? ?
C34 .0951(4) -.3098(4) -.1243(6) .062(3) Uani ? ?
C35 .0795(3) -.2398(4) -.1784(5) .051(2) Uani ? ?
C36 .1177(3) -.1236(4) -.1130(5) .047(2) Uani ? ?
C321 .2553(3) -.1037(4) .1939(5) .052(2) Uani ? ?
C322 .3362(4) -.0304(5) .2165(6) .060(3) Uani ? ?
C323 .3947(4) .0129(5) .3363(6) .066(3) Uani ? ?
C324 .3731(4) -.0182(5) .4364(7) .075(3) Uani ? ?
C325 .2942(5) -.0936(5) .4155(6) .073(3) Uani ? ?
C326 .2354(4) -.1350(5) .2947(6) .064(3) Uani ? ?
C361 .1001(3) -.0509(4) -.1752(5) .049(2) Uani ? ?
C362 .0749(4) .0506(5) -.0997(6) .063(3) Uani ? ?
C363 .0586(5) .1172(6) -.1602(8) .084(4) Uani ? ?
C364 .0666(5) .0852(7) -.2938(9) .089(4) Uani ? ?
C365 .0905(4) -.0150(6) -.3707(7) .077(3) Uani ? ?
C366 .1068(4) -.0830(5) -.3129(6) .064(3) Uani ? ?
H13 .10114 .50852 .56655 .07200 Uiso ? ?
H14 .06447 .63578 .48727 .08300 Uiso ? ?
H15 .09922 .61763 .27324 .07600 Uiso ? ?
H122 .29985 .43236 .55454 .06400 Uiso ? ?
H123 .33820 .28674 .59162 .07300 Uiso ? ?
H124 .24358 .10296 .49355 .07700 Uiso ? ?
H125 .10919 .06475 .35964 .08300 Uiso ? ?
H126 .06929 .21145 .32396 .07300 Uiso ? ?
H162 .05364 .41485 -.00779 .12900 Uiso ? ?
H163 .09332 .40270 -.22416 .16800 Uiso ? ?
H164 .23901 .46377 -.23223 .18700 Uiso ? ?
H165 .34794 .55519 -.04107 .18500 Uiso ? ?
H166 .31227 .54860 .16742 .13000 Uiso ? ?
H23 .62713 .22362 .06158 .07900 Uiso ? ?
H24 .73710 .29020 .25329 .08500 Uiso ? ?
H25 .69712 .33861 .47240 .08000 Uiso ? ?
H222 .39794 .33441 .12189 .06500 Uiso ? ?
H223 .28538 .25786 -.06827 .07800 Uiso ? ?
H224 .27506 .07526 -.25158 .09600 Uiso ? ?
H225 .37722 -.02741 -.25004 .10000 Uiso ? ?
H226 .49036 .04605 -.06443 .08200 Uiso ? ?
H262 .57164 .19979 .56280 .09700 Uiso ? ?
H263 .52631 .23755 .77586 .12000 Uiso ? ?
H264 .46887 .39574 .89540 .09900 Uiso ? ?
H265 .45776 .51928 .80321 .08200 Uiso ? ?
H266 .50211 .48239 .58942 .07200 Uiso ? ?
H33 .16267 -.31444 .03654 .06900 Uiso ? ?
H34 .06523 -.39053 -.16994 .07500 Uiso ? ?
H35 .04089 -.27245 -.26618 .06300 Uiso ? ?
H322 .35338 -.00900 .14555 .07700 Uiso ? ?
H323 .45081 .06516 .34970 .08300 Uiso ? ?
H324 .41411 .01297 .52260 .09200 Uiso ? ?
H325 .28030 -.11737 .48535 .09400 Uiso ? ?
H326 .17892 -.18829 .28140 .08100 Uiso ? ?
H362 .06779 .07227 -.00437 .07700 Uiso ? ?
H363 .04023 .18860 -.10633 .10500 Uiso ? ?
H364 .05680 .13314 -.33492 .10800 Uiso ? ?
H365 .09544 -.03915 -.46861 .09800 Uiso ? ?
H366 .12322 -.15490 -.36754 .08100 Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 108 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
O ? 0 6 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 78 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Pr ? 0 2 -.53 2.845 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr O1 2.214(4) . . ?
Pr C121 2.980(5) . . ?
Pr C122 3.005(5) . . ?
Pr C123 3.118(6) . . ?
Pr C124 3.197(8) . . ?
Pr C125 3.148(7) . . ?
Pr C126 3.037(6) . . ?
Pr O2 2.189(3) . . ?
