#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009821.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_2009821
loop_
_publ_author_name
'Ma, J.-F.'
'Jin, Z.-S.'
'Ni, Z.-J.'
_publ_section_title
;
 Yttrium salicylate tetrahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1010
_journal_page_last               1012
_journal_paper_doi               10.1107/S0108270193012879
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C42 H38 O22 Y2,4(H2 O)'
_chemical_formula_sum            'C42 H46 O26 Y2'
_chemical_formula_weight         1144.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                88.39(2)
_cell_angle_beta                 115.83(2)
_cell_angle_gamma                80.93(2)
_cell_formula_units_Z            1
_cell_length_a                   9.963(3)
_cell_length_b                   14.344(4)
_cell_length_c                   9.464(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      2.5
_cell_volume                     1195.0(6)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4659
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        <3.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.59
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.38
_refine_ls_goodness_of_fit_obs   1.236
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2815
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=[σ²(Fₒ) + 0.00073(Fₒ)²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2815
_reflns_number_total             4307
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            ab1097.cif
_cod_data_source_block           ab1097_structure_1_of_1
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F~o~) +
0.00073(F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=[\s^2^(F~o~) + 0.00073(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1195.0(5)
_cod_database_code               2009821
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Y Y .41020(10) .04450(10) .64580(10) .0250(10)
O(11) O .5887(4) .1329(3) .6473(4) .036(2)
O(12) O .6666(4) .0954(3) .4636(4) .037(2)
O(13) O .8501(5) .1897(3) .4301(5) .052(2)
O(21) O .3117(4) .2016(3) .6683(4) .037(2)
O(22) O .4949(4) .1280(3) .8894(4) .037(2)
O(23) O .2032(5) .3776(3) .6409(5) .058(2)
O(31) O .3674(4) .0759(3) .3889(4) .034(2)
O(32) O .3725(4) .0597(3) .1621(4) .037(2)
O(33) O .1666(4) .1605(3) -.0897(4) .043(2)
Ow(1) O .3253(4) -.0260(3) .8163(4) .040(2)
Ow(2) O .1378(4) .0716(3) .5062(4) .040(2)
Ow(3) O .9757(5) .0087(4) .2180(5) .062(2)
Ow(4) O .8450(7) .1320(5) .9477(7) .130(4)
C(11) C .6933(6) .2449(4) .5565(6) .032(2)
C(12) C .7918(5) .2602(4) .4920(6) .038(2)
C(13) C .8313(7) .3491(4) .4921(7) .051(3)
C(14) C .7704(8) .4225(4) .5479(7) .057(3)
C(15) C .6705(8) .4097(4) .6077(8) .056(3)
C(16) C .6333(7) .3210(4) .6150(7) .047(3)
C(17) C .6466(5) .1514(4) .5578(4) .031(2)
C(21) C .3917(6) .2916(4) .8883(6) .034(2)
C(22) C .2917(7) .3740(4) .7991(7) .041(3)
C(23) C .2835(7) .4559(4) .8721(7) .053(3)
C(24) C .3657(8) .4557(4) 1.0278(8) .060(3)
C(25) C .4630(8) .3727(5) 1.1218(7) .060(3)
C(26) C .4752(7) .2923(4) 1.0503(7) .049(3)
C(27) C .3998(6) .2026(4) .8138(6) .032(2)
C(31) C .2078(6) .1942(4) .1736(6) .033(2)
C(32) C .1388(6) .2181(4) .0100(6) .034(2)
C(33) C .0364(7) .3043(4) -.0543(7) .051(3)
C(34) C .0036(8) .3634(5) .0415(8) .060(3)
C(35) C .0738(8) .3407(5) .2039(8) .060(3)
C(36) C .1730(7) .2574(4) .2673(7) .052(3)
C(37) C .3196(5) .1053(4) .2440(6) .027(2)
H(13) H .9025 .3589 .4526 .051
H(14) H .7975 .4836 .5453 .057
H(15) H .6265 .4621 .6444 .054
H(16) H .5663 .3115 .6602 .048
H(23) H .2180 .5135 .8102 .053
H(24) H .3583 .5131 1.0760 .060
H(25) H .5201 .3724 1.2338 .062
H(26) H .5424 .2353 1.1130 .050
H(33) H -.0116 .3216 -.1664 .052
H(34) H -.0684 .4217 -.0042 .060
H(35) H .0522 .3836 .2706 .062
H(36) H .2207 .2415 .3798 .051
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
O(11) Y O(21) 75.30(10) yes
O(21) Y O(22) 53.20(10) yes
O(21) Y O(31) 94.80(10) yes
O(11) Y Ow(1) 142.10(10) yes
O(22) Y Ow(1) 73.00(10) yes
O(11) Y Ow(2) 132.50(10) yes
O(22) Y Ow(2) 110.90(10) yes
Ow(1) Y Ow(2) 73.50(10) yes
O(21) Y O(12i) 141.90(10) yes
O(31) Y O(12i) 77.90(10) yes
Ow(2) Y O(12i) 70.70(10) yes
O(21) Y O(31i) 147.60(10) yes
O(31) Y O(31i) 73.80(10) yes
Ow(2) Y O(31i) 132.40(10) yes
O(21) Y O(32i) 127.60(10) yes
O(31) Y O(32i) 123.50(10) yes
Ow(2) Y O(32i) 144.10(10) yes
O(11) Y O(22) 71.50(10) yes
O(11) Y O(31) 72.40(10) yes
O(22) Y O(31) 136.70(10) yes
O(21) Y Ow(1) 93.90(10) yes
O(31) Y Ow(1) 145.40(10) yes
O(21) Y Ow(2) 71.10(10) yes
O(31) Y Ow(2) 77.80(10) yes
O(11) Y O(12i) 134.4(2) yes
O(22) Y O(12i) 145.40(10) yes
Ow(1) Y O(12i) 74.70(10) yes
O(11) Y O(31i) 72.40(10) yes
O(22) Y O(31i) 116.10(10) yes
Ow(1) Y O(31i) 112.80(10) yes
O(11) Y O(32i) 83.40(10) yes
O(22) Y O(32i) 74.80(10) yes
Ow(1) Y O(32i) 74.70(10) yes
C(12) C(11) C(16) 118.8(6) yes
C(16) C(11) C(17) 119.8(6) yes
O(13) C(12) C(13) 119.3(7) yes
C(12) C(13) C(14) 120.9(8) yes
C(14) C(15) C(16) 120.0(7) yes
O(11) C(17) O(12) 124.2(5) yes
O(12) C(17) C(11) 116.3(6) yes
C(22) C(21) C(27) 120.5(4) yes
O(23) C(22) C(21) 122.0(5) yes
C(21) C(22) C(23) 119.5(5) yes
C(23) C(24) C(25) 120.9(6) yes
C(21) C(26) C(25) 121.1(5) yes
O(21) C(27) C(21) 119.3(4) yes
C(32) C(31) C(36) 118.8(5) yes
C(36) C(31) C(37) 121.3(5) yes
O(33) C(32) C(33) 118.5(5) yes
C(32) C(33) C(34) 120.3(6) yes
C(34) C(35) C(36) 119.3(7) yes
O(31) C(37) O(32) 119.6(4) yes
O(32) C(37) C(31) 119.9(5) yes
C(12) C(11) C(17) 121.4(5) yes
O(13) C(12) C(11) 121.2(5) yes
C(11) C(12) C(13) 119.4(2) yes
C(13) C(14) C(15) 120.6(7) yes
C(11) C(16) C(15) 120.3(7) yes
O(11) C(17) C(11) 119.4(5) yes
C(22) C(21) C(26) 118.9(5) yes
C(26) C(21) C(27) 120.5(4) yes
O(23) C(22) C(23) 118.5(5) yes
C(22) C(23) C(24) 120.9(5) yes
C(24) C(25) C(26) 118.7(6) yes
O(21) C(27) O(22) 118.7(5) yes
O(22) C(27) C(21) 122.0(4) yes
C(32) C(31) C(37) 119.8(5) yes
O(33) C(32) C(31) 122.6(4) yes
C(31) C(32) C(33) 119.0(6) yes
C(33) C(34) C(35) 120.8(6) yes
C(31) C(36) C(35) 121.7(6) yes
O(31) C(37) C(31) 120.5(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y O(11) . . 2.337(4) yes
Y O(22) . . 2.498(4) yes
Y Ow(1) . . 2.389(5) yes
Y O(12) . 2_656 2.366(4) yes
Y O(32) . 2_656 2.371(3) yes
Y O(21) . . 2.367(4) yes
Y O(31) . . 2.296(4) yes
Y Ow(2) . . 2.403(3) yes
Y O(31) . 2_656 2.732(4) yes
O(11) C(17) . . 1.258(8) yes
O(13) C(12) . . 1.359(8) yes
O(22) C(27) . . 1.265(6) yes
O(31) C(37) . . 1.273(6) yes
O(33) C(32) . . 1.359(8) yes
C(11) C(16) . . 1.404(9) yes
C(12) C(13) . . 1.393(9) yes
C(14) C(15) . . 1.370(10) yes
C(21) C(22) . . 1.394(7) yes
C(21) C(27) . . 1.483(8) yes
C(23) C(24) . . 1.338(9) yes
C(25) C(26) . . 1.370(10) yes
C(31) C(36) . . 1.394(9) yes
C(32) C(33) . . 1.399(7) yes
C(34) C(35) . . 1.390(10) yes
O(12) C(17) . . 1.275(7) yes
O(21) C(27) . . 1.272(6) yes
O(23) C(22) . . 1.361(7) yes
O(32) C(37) . . 1.259(7) yes
C(11) C(12) . . 1.400(10) yes
C(11) C(17) . . 1.488(8) yes
C(13) C(14) . . 1.370(10) yes
C(15) C(16) . . 1.388(9) yes
C(21) C(26) . . 1.391(7) yes
C(22) C(23) . . 1.388(9) yes
C(24) C(25) . . 1.405(8) yes
C(31) C(32) . . 1.399(7) yes
C(31) C(37) . . 1.472(7) yes
C(33) C(34) . . 1.360(10) yes
C(35) C(36) . . 1.355(8) yes
Ow(2) Ow(1) . . 2.868(5) yes
Ow(4) O(11) . . 2.878(7) yes
Ow(3) Ow(1) . 2_656 2.841(6) yes
Ow(1) O(32) . 2_656 2.888(5) yes
Ow(2) O(13) . 1_455 2.866(7) yes
Ow(4) Ow(3) . 1_556 2.736(9) yes
Ow(2) O(21) . . 2.775(5) yes
Ow(2) O(12) . 2_656 2.761(5) yes
Ow(1) O(12) . 2_656 2.885(5) yes
Ow(1) O(22) . 2_657 2.776(5) yes
Ow(3) Ow(2) . 1_655 2.761(6) yes
