#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003808.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_2003808
loop_
_publ_author_name
'Lu, W.-M.'
'Wu, J.-B.'
'Dong, N.'
'Chun, W.-G.'
'Gu, J.-M.'
'Liang, K.-L.'
_publ_section_title
;
 <i>catena</i>-Diaquatris(\a-methylacrylato)lanthanum(III)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1568
_journal_page_last               1570
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C24 H38 La2 O16'
_chemical_formula_sum            'C24 H38 La2 O16'
_chemical_formula_weight         860.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.27(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.060(2)
_cell_length_b                   13.953(5)
_cell_length_c                   23.804(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     3327.2(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3201
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <12
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.991
_refine_ls_hydrogen_treatment    'H atom parameters not refined'
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2738
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0560
_reflns_number_observed          2738
_reflns_number_total             3078
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    mu1143.cif
_[local]_cod_data_source_block   mu1143a
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_original_cell_volume        3327.0(10)
_cod_database_code               2003808
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
La .48689(4) .35034(3) .51716(2) 2.399(8)
OW(1) .2491(7) .4224(4) .5017(3) 4.6(2)
OW(2) .5975(6) .1856(4) .5203(3) 3.6(1)
O(11) .4751(6) .5166(4) .5606(2) 3.0(1)
O(12) .6405(6) .3503(4) .4349(2) 3.3(1)
O(21) .3458(6) .2578(5) .5724(3) 4.1(1)
O(22) .3711(6) .2626(6) .4373(3) 4.7(2)
O(31) .6253(6) .3308(5) .6129(3) 3.8(1)
O(32) .7363(6) .4046(4) .5507(3) 3.7(1)
C(11) .3954(8) .5706(6) .5854(3) 2.7(2)
C(12) .3455(9) .5410(7) .6403(4) 3.7(2)
C(13) .397(1) .4642(8) .6676(5) 6.9(3)
C(14) .244(1) .6001(8) .6626(5) 5.4(3)
C(21) .2369(9) .2386(7) .5919(4) 3.4(2)
C(22) .240(1) .2144(8) .6535(4) 4.3(2)
C(23) .122(1) .204(1) .6774(5) 7.8(4)
C(24) .367(1) .205(1) .6853(5) 6.2(3)
C(31) .7245(9) .3782(6) .6006(4) 3.4(2)
C(32) .832(1) .4029(8) .6466(5) 4.8(2)
C(33) .807(1) .389(1) .6999(5) 8.2(4)
C(34) .955(1) .442(1) .6296(6) 8.6(4)
HW(11) .2218 .4786 .4847 4.0
HW(12) .1945 .3750 .5003 4.0
HW(21) .6393 .1881 .4849 4.0
HW(22) .5292 .1462 .5152 4.0
H(131) .4258 .4667 .7077 4.0
H(132) .4052 .4107 .6509 4.0
H(141) .2206 .5734 .7023 4.0
H(142) .1653 .5980 .6371 4.0
H(143) .2772 .6668 .6676 4.0
H(231) .1166 .2029 .7153 4.0
H(232) .0396 .1998 .6544 4.0
H(241) .4372 .2515 .6758 4.0
H(242) .3896 .1415 .6746 4.0
H(243) .3645 .2108 .7299 4.0
H(331) .8589 .4098 .7272 4.0
H(332) .7403 .3587 .7119 4.0
H(341) .9958 .4832 .6583 4.0
H(342) 1.0173 .3874 .6257 4.0
H(343) .9389 .4767 .5956 4.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
La La La 7_556 3_666 122.370(10) yes
OW(1) La OW(2) . . 138.50(8) yes
OW(1) La O(11) . . 68.05(8) yes
OW(1) La O(11) . 3_666 79.55(8) yes
OW(1) La O(12) . . 119.65(9) yes
OW(1) La O(21) . . 72.89(9) yes
OW(1) La O(22) . . 73.59(9) yes
OW(1) La O(31) . . 125.80(10) yes
OW(1) La O(32) . . 139.64(8) yes
OW(2) La O(11) . . 147.64(8) yes
OW(2) La O(11) . 3_666 123.8(2) yes
OW(2) La O(12) . . 74.6(2) yes
OW(2) La O(21) . . 77.2(2) yes
OW(2) La O(22) . . 75.60(10) yes
OW(2) La O(31) . . 71.3(2) yes
OW(2) La O(32) . . 81.44(8) yes
O(11) La O(11) . 3_666 70.24(8) yes
O(11) La O(12) . . 110.80(8) yes
O(12) La O(21) . . 146.64(9) yes
O(11) La O(21) . . 102.57(9) yes
O(11) La O(22) . . 136.74(9) yes
O(11) La O(31) . . 77.45(8) yes
O(11) La O(32) . . 72.47(8) yes
O(11) La O(12) 3_666 . 49.11(7) yes
O(11) La O(21) 3_666 . 152.09(8) yes
O(11) La O(22) 3_666 . 84.2(2) yes
O(11) La O(31) 3_666 . 125.9(2) yes
O(11) La O(32) 3_666 . 79.68(8) yes
O(12) La O(22) . . 71.99(9) yes
O(12) La O(31) . . 110.99(8) yes
O(12) La O(32) . . 67.58(8) yes
O(21) La O(22) . . 84.10(10) yes
O(21) La O(31) . . 75.60(9) yes
O(21) La O(32) . . 124.97(9) yes
O(22) La O(31) . . 144.00(10) yes
O(22) La O(32) . . 137.40(9) yes
O(31) La O(32) . . 49.52(8) yes
O(11) C(11) O(12) . 3_666 120.6(3) no
O(11) C(11) C(12) . . 120.7(3) no
O(12) C(11) C(12) 3_666 . 118.6(3) no
C(11) C(12) C(13) . . 120.1(3) no
C(11) C(12) C(14) . . 117.6(3) no
C(13) C(12) C(14) . . 122.2(3) no
O(21) C(21) O(22) . 7_556 123.0(3) no
O(21) C(21) C(22) . . 118.0(3) no
O(22) C(21) C(22) 7_556 . 118.9(3) no
C(21) C(22) C(23) . . 119.3(4) no
C(21) C(22) C(24) . . 118.5(3) no
C(23) C(22) C(24) . . 122.3(4) no
O(31) C(31) O(32) . . 121.5(3) no
O(31) C(31) C(32) . . 118.8(3) no
O(32) C(31) C(32) . . 119.8(3) no
C(31) C(32) C(33) . . 118.6(4) no
C(31) C(32) C(34) . . 117.3(4) no
C(33) C(32) C(34) . . 124.1(4) no
La O(21) C(21) . . 153.6(4) no
La O(22) C(21) . 3_666 140.4(6) no
La O(31) C(31) . . 96.2(5) no
La O(32) C(31) . . 91.8(5) no
OW(1) HW(11) O(32) . 3_666 149.90(10) no
C(12) C(13) H(131) . . 121.3(5) no
C(12) C(13) H(132) . . 121.9(5) no
H(131) C(13) H(132) . . 116.8(5) no
C(12) C(14) H(141) . . 110.1(4) no
C(12) C(14) H(142) . . 108.7(4) no
C(12) C(14) H(143) . . 109.5(4) no
H(141) C(14) H(142) . . 108.7(5) no
H(141) C(14) H(143) . . 109.1(5) no
H(142) C(14) H(143) . . 110.5(5) no
C(22) C(23) H(231) . . 122.9(6) no
C(22) C(23) H(232) . . 120.3(5) no
H(231) C(23) H(232) . . 116.7(5) no
C(22) C(24) H(241) . . 115.2(4) no
C(22) C(24) H(242) . . 99.9(4) no
C(22) C(24) H(243) . . 114.8(5) no
H(241) C(24) H(242) . . 110.6(5) no
H(241) C(24) H(243) . . 104.9(5) no
H(242) C(24) H(243) . . 111.4(5) no
C(32) C(33) H(331) . . 122.0(7) no
C(32) C(33) H(332) . . 127.0(5) no
H(331) C(33) H(332) . . 110.9(6) no
C(32) C(34) H(341) . . 110.5(6) no
C(32) C(34) H(342) . . 107.2(6) no
C(32) C(34) H(343) . . 110.5(5) no
H(341) C(34) H(342) . . 107.2(6) no
H(341) C(34) H(343) . . 109.5(7) no
H(342) C(34) H(343) . . 111.8(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La La 3_666 4.268(2) yes
La La 7_556 5.5240(10) yes
La OW(1) . 2.590(7) yes
La OW(2) . 2.551(2) yes
La O(11) . 2.547(5) yes
La O(11) 3_666 2.674(5) yes
La O(12) . 2.601(2) yes
La O(21) . 2.403(2) yes
La O(22) . 2.462(7) yes
La O(31) . 2.575(2) yes
La O(32) . 2.672(6) yes
O(11) C(11) . 1.283(10) yes
O(12) C(11) 3_666 1.248(4) yes
O(21) C(21) . 1.254(4) yes
O(22) C(21) 7_556 1.232(4) yes
O(31) C(31) . 1.253(4) yes
O(32) C(31) . 1.259(12) yes
C(11) C(12) . 1.506(4) yes
C(12) C(13) . 1.334(6) yes
C(12) C(14) . 1.446(5) yes
C(21) C(22) . 1.506(5) yes
C(22) C(23) . 1.371(6) yes
C(22) C(24) . 1.430(6) yes
C(31) C(32) . 1.504(5) yes
C(32) C(33) . 1.333(7) yes
C(32) C(34) . 1.442(7) yes
OW(1) HW(11) . 0.915(2) no
OW(1) HW(12) . 0.857(2) no
OW(2) HW(21) . 0.977(2) no
OW(2) HW(22) . 0.879(2) no
C(13) H(131) . 0.975(5) no
C(13) H(132) . 0.851(5) no
C(14) H(141) . 1.062(4) no
C(14) H(142) . 0.950(5) no
C(14) H(143) . 0.991(5) no
C(23) H(231) . 0.911(5) no
C(23) H(232) . 0.947(6) no
C(24) H(241) . 1.003(5) no
C(24) H(242) . 0.950(6) no
C(24) H(243) . 1.067(5) no
C(33) H(331) . 0.838(5) no
C(33) H(332) . 0.867(6) no
C(34) H(341) . 0.950(6) no
C(34) H(342) . 0.996(8) no
C(34) H(343) . 0.950(7) no
_journal_paper_doi 10.1107/S0108270194013223