#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009582.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_2009582
loop_
_publ_author_name
'Abrahams, C.T.'
'Deacon, G.B.'
'Gatehouse, B.M.'
'Ward, G.N.'
_publ_section_title
cis-Bis(9-carbazolyl)(1,2-dimethoxyethane)-cis-bis(tetrahydrofuran)ytterbium(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              504
_journal_page_last               507
_journal_paper_doi               10.1107/S010827019300931X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C36 H42 N2 O4 Yb'
_chemical_formula_weight         739.79
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 107.58(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.844(4)
_cell_length_b                   25.734(10)
_cell_length_c                   9.590(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     3257.0(18)
_diffrn_measurement_device       'Philips PW-1100 four-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9617
_diffrn_reflns_theta_max         30
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.90
_exptl_absorpt_correction_T_max  0.6341
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_type   'analytical, indexed crystal faces'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.0
_refine_diff_density_min         1.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.48
_refine_ls_hydrogen_treatment    'refU, one overall temp factor of 0.114(2)'
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1971
_refine_ls_R_factor_obs          0.0775
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0626
_reflns_number_observed          1971
_reflns_number_total             9141
_cod_data_source_file            al1064.cif
_cod_data_source_block           al1064_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)]' 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~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3257(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009582
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Yb .15113(9) .15582(5) .45761(13) .0319(4)
O(1) -.0140(13) .1239(7) .3219(19) .056(9)
O(2) .2220(14) .0737(7) .395(2) .069(10)
O(3) .3238(11) .1898(6) .5307(17) .039(7)
O(4) .2120(12) .1816(6) .2518(16) .042(7)
N(1) .1014(13) .2468(7) .4674(19) .028(5)
N(2) .1573(18) .1163(9) .690(3) .060(7)
C(1) .1508(17) .2603(10) .738(2) .036(7)
C(2) .162(2) .2952(11) .850(3) .052(8)
C(3) .1410(17) .3475(13) .819(3) .051(7)
C(4) .1128(18) .3664(10) .676(3) .043(7)
C(5) .044(2) .3777(11) .312(3) .055(8)
C(6) .016(2) .3681(12) .166(3) .064(10)
C(7) .017(2) .3185(11) .112(3) .052(9)
C(8) .0461(19) .2738(11) .203(3) .054(8)
C(9) .1215(16) .2773(9) .591(2) .025(6)
C(10) .1034(18) .3303(9) .563(3) .042(8)
C(11) .0728(17) .3331(10) .407(3) .039(7)
C(12) .0741(17) .2826(10) .355(3) .032(7)
C(13) .318(2) .0674(11) .776(3) .055(8)
C(14) .370(3) .0263(13) .866(3) .084(11)
C(15) .322(2) .0030(12) .953(3) .065(9)
C(16) .229(3) .0137(13) .963(3) .087(11)
C(17) -.008(2) .0706(11) .897(3) .053(8)
C(18) -.089(2) .1021(11) .849(3) .056(9)
C(19) -.096(2) .1389(11) .747(3) .069(10)
C(20) -.0173(18) .1463(11) .690(3) .049(8)
C(21) .218(2) .0785(11) .770(3) .048(8)
C(22) .173(2) .0537(10) .865(3) .044(7)
C(23) .077(2) .0746(11) .842(3) .049(8)
C(24) .066(2) .1144(10) .731(3) .039(7)
C(25) -.060(3) .0765(14) .345(4) .100(13)
C(26) -.168(2) .0897(14) .340(4) .095(12)
C(27) -.189(3) .1333(13) .229(4) .113(14)
C(28) -.090(2) .1552(15) .229(3) .079(9)
C(29) .316(3) .0690(14) .361(4) .100(13)
C(30) .357(3) .0149(14) .404(4) .110(14)
C(31) .270(3) -.0142(14) .416(4) .120(14)
C(32) .186(2) .0233(12) .402(3) .073(10)
C(33) .372(2) .2044(11) .685(3) .057(9)
C(34) .3370(18) .2289(9) .433(2) .037(7)
C(35) .3119(19) .2042(11) .286(3) .052(8)
C(36) .179(2) .1617(14) .111(3) .078(9)
H(1) .1632 .2236 .7599 ?
H(2) .1843 .2834 .9508 ?
H(3) .1463 .3715 .8989 ?
H(4) .1001 .4031 .6557 ?
H(5) .0461 .4127 .3500 ?
H(6) -.0065 .3968 .0978 ?
H(7) -.0038 .3137 .0066 ?
H(8) .0467 .2393 .1630 ?
H(13) .3511 .0876 .7182 ?
H(14) .4367 .0154 .8653 ?
H(15) .3589 -.0245 1.0163 ?
H(16) .2006 -.0041 1.0312 ?
H(17) -.0081 .0446 .9699 ?
H(18) -.1444 .0981 .8894 ?
H(19) -.1563 .1601 .7141 ?
H(20) -.0207 .1742 .6206 ?
H(25A) -.0602 .0518 .2686 ?
H(25B) -.0234 .0619 .4395 ?
H(26A) -.1716 .1015 .4346 ?
H(26B) -.2133 .0606 .3071 ?
H(27A) -.2298 .1599 .2562 ?
H(27B) -.2251 .1199 .1329 ?
H(28A) -.0842 .1907 .2646 ?
H(28B) -.0849 .1547 .1303 ?
H(29A) .3042 .0743 .2571 ?
H(29B) .3637 .0947 .4157 ?
H(30A) .4106 .0155 .4963 ?
H(30B) .3829 .0001 .3290 ?
H(31A) .2500 -.0399 .3386 ?
H(31B) .2866 -.0314 .5102 ?
H(32A) .1618 .0203 .4862 ?
H(32B) .1316 .0159 .3137 ?
H(33A) .3327 .1805 .7236 ?
H(33B) .3549 .2398 .7017 ?
H(33C) .4439 .1986 .7332 ?
H(34A) .2919 .2579 .4316 ?
H(34B) .4066 .2410 .4635 ?
H(35A) .3610 .1773 .2863 ?
H(35B) .3129 .2302 .2132 ?
H(36A) .1134 .1478 .0539 ?
H(36B) .2324 .1412 .0925 ?
H(36C) .1843 .1975 .0826 ?
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
N(1) Yb N(2) 107.3(7) yes
N(1) Yb O(1) 96.6(6) yes
N(1) Yb O(2) 163.7(6) yes
N(1) Yb O(3) 84.8(5) yes
N(1) Yb O(4) 86.6(5) yes
N(2) Yb O(1) 96.8(7) yes
N(2) Yb O(2) 87.8(7) yes
N(2) Yb O(3) 97.3(7) yes
N(2) Yb O(4) 157.5(7) yes
O(1) Yb O(2) 87.6(6) yes
O(1) Yb O(3) 164.8(5) yes
O(1) Yb O(4) 99.0(6) yes
O(2) Yb O(3) 87.1(6) yes
O(2) Yb O(4) 77.1(6) yes
O(3) Yb O(4) 65.8(5) yes
Yb N(1) C(9) 126.0(10) yes
Yb N(1) C(12) 128(2) yes
Yb N(2) C(21) 131(2) yes
Yb N(2) C(24) 119(2) yes
N(1) C(9) C(1) 127(2) yes
N(1) C(9) C(10) 114(2) yes
N(1) C(12) C(8) 129(3) yes
N(2) C(21) C(13) 127(3) yes
N(2) C(21) C(22) 112(3) yes
N(2) C(24) C(20) 130(3) yes
O(1) C(25) C(26) 107(3) yes
O(2) C(29) C(30) 108(3) yes
C(1) C(2) C(3) 120(3) yes
C(2) C(3) C(4) 122(3) yes
C(3) C(4) C(10) 117(3) yes
C(4) C(10) C(9) 122(2) yes
C(10) C(11) C(12) 107(2) yes
C(11) C(5) C(6) 117(3) yes
C(11) C(12) N(1) 112(2) yes
C(12) N(1) C(9) 103(2) yes
C(12) C(11) C(5) 123(2) yes
C(13) C(14) C(15) 117(3) yes
C(14) C(15) C(16) 128(3) yes
C(15) C(16) C(22) 115(3) yes
C(16) C(22) C(21) 120(3) yes
C(16) C(22) C(23) 132(3) yes
C(17) C(18) C(19) 123(3) yes
C(18) C(19) C(20) 120(3) yes
C(19) C(20) C(24) 120(3) yes
C(20) C(24) C(23) 122(2) yes
C(21) C(13) C(14) 119(3) yes
C(21) C(22) C(23) 108(2) yes
C(22) C(21) C(13) 121(3) yes
C(22) C(23) C(17) 141(3) yes
C(22) C(23) C(24) 106(2) yes
C(23) C(17) C(18) 122(3) yes
C(23) C(24) N(2) 109(3) yes
C(24) N(2) C(21) 105(2) yes
C(24) C(23) C(17) 114(3) yes
C(25) O(1) C(28) 108(2) yes
C(25) C(26) C(27) 100(3) yes
C(26) C(27) C(28) 107(3) yes
C(27) C(28) O(1) 107(3) yes
C(4) C(10) C(11) 135(2) yes
C(5) C(6) C(7) 122(3) yes
C(6) C(7) C(8) 123(3) yes
C(7) C(8) C(12) 117(3) yes
C(8) C(12) C(11) 119(2) yes
C(9) C(1) C(2) 120(3) yes
C(9) C(10) C(11) 103(2) yes
C(10) C(9) C(1) 118(2) yes
C(10) C(11) C(5) 130(2) yes
C(29) O(2) C(32) 107(2) yes
C(29) C(30) C(31) 104(3) yes
C(30) C(31) C(32) 108(3) yes
C(31) C(32) O(2) 109(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Yb O(1) 2.41(2) yes
Yb O(2) 2.48(2) yes
Yb O(3) 2.44(2) yes
Yb O(4) 2.460(10) yes
Yb N(1) 2.45(2) yes
Yb N(2) 2.43(3) yes
N(1) C(9) 1.38(2) yes
N(1) C(12) 1.38(3) yes
N(2) C(21) 1.36(3) yes
N(2) C(24) 1.43(3) yes
O(1) C(25) 1.43(4) yes
O(1) C(28) 1.41(3) yes
O(2) C(29) 1.43(3) yes
O(2) C(32) 1.40(3) yes
O(3) C(33) 1.47(3) yes
O(3) C(34) 1.42(2) yes
O(4) C(35) 1.44(3) yes
O(4) C(36) 1.39(3) yes
C(1) C(2) 1.37(3) yes
C(2) C(3) 1.39(4) yes
C(3) C(4) 1.39(3) yes
C(4) C(10) 1.40(3) yes
C(5) C(6) 1.36(3) yes
C(6) C(7) 1.38(3) yes
C(7) C(8) 1.43(3) yes
C(8) C(12) 1.40(3) yes
C(9) C(1) 1.41(3) yes
C(9) C(10) 1.40(3) yes
C(10) C(11) 1.43(3) yes
C(11) C(5) 1.45(3) yes
C(11) C(12) 1.40(3) yes
C(13) C(14) 1.42(4) yes
C(13) C(21) 1.40(3) yes
C(14) C(15) 1.36(4) yes
C(15) C(16) 1.35(4) yes
C(16) C(22) 1.45(4) yes
C(17) C(18) 1.34(3) yes
C(17) C(23) 1.44(3) yes
C(18) C(19) 1.34(4) yes
C(19) C(20) 1.37(3) yes
C(20) C(24) 1.38(3) yes
C(21) C(22) 1.40(3) yes
C(22) C(23) 1.39(3) yes
C(23) C(24) 1.45(3) yes
C(25) C(26) 1.52(4) yes
C(26) C(27) 1.51(4) yes
C(27) C(28) 1.48(4) yes
C(29) C(30) 1.51(4) yes
C(30) C(31) 1.46(4) yes
C(31) C(32) 1.48(4) yes
C(34) C(35) 1.49(3) yes
