#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003808.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_2003808
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1568
_journal_page_last     1570
_publ_section_title
;
catena-Diaquatris(\a-methylacrylato)lanthanum(III)
;
_chemical_formula_moiety     'C24 H38 La2 O16'
_chemical_formula_sum     'C24 H38 La2 O16'
_chemical_formula_weight     860.37
_symmetry_cell_setting     monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
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'
_cell_length_a     10.060(2)
_cell_length_b     13.953(5)
_cell_length_c     23.804(4)
_cell_angle_alpha     90.
_cell_angle_beta     95.27(1)
_cell_angle_gamma     90.
_cell_volume     3327(1)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.718
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     12
_exptl_absorpt_coefficient_mu     2.611
_cell_measurement_temperature     293
_exptl_crystal_description     'plate'
_exptl_crystal_size_max     0.5
_exptl_crystal_size_mid     0.3
_exptl_crystal_size_min     0.1
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'colourless'
_chemical_compound_source     ?
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\w/2\q'
_exptl_absorpt_correction_type     'empirical via \y scans'
_exptl_absorpt_correction_T_min     0.324
_exptl_absorpt_correction_T_max     0.999
_diffrn_reflns_number     3201
_reflns_number_total     3078
_reflns_number_observed     2738
_reflns_observed_criterion     I>3\s(I)
_diffrn_reflns_av_R_equivalents     0.021
_diffrn_reflns_theta_max     25
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -28
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     <12
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.0471
_refine_ls_wR_factor_obs     0.0560
_refine_ls_goodness_of_fit_obs     5.991
_refine_ls_number_reflns     2738
_refine_ls_number_parameters     266
_refine_ls_hydrogen_treatment     'H atom parameters not refined'
_refine_ls_weighting_scheme     'unit'
_refine_ls_shift/esd_max     0.01
_refine_diff_density_max     0.85
_refine_diff_density_min     -0.31
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
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
_cod_database_code 2003808