#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:41:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179731 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002793.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_7002793
loop_
_publ_author_name
'Liu, Yen-Shen'
'Tang, Ming-Feng'
'Lii, Kwang-Hwa'
_publ_section_title
;
 Rare earth metal squarates incorporating ethylene glycol ligand with a
 three-dimensional framework structure: RE(C4O4)1.5(C2H6O2) (RE = Y,
 La--Nd, Sm--Lu)
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9781
_journal_page_last               9786
_journal_paper_doi               10.1039/b911962k
_journal_year                    2009
_chemical_formula_moiety         La(C4O4)1.5(C2H6O2)
_chemical_formula_sum            'C8 H6 La O8'
_chemical_formula_weight         369.04
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.705(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1606(6)
_cell_length_b                   12.3974(6)
_cell_length_c                   12.8717(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2075.92(17)
_computing_cell_refinement       'Bruker SHELXTL'
_computing_data_collection       'Bruker SHELXTL'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9964
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    4.145
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0168P)²+2.7348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0372
_reflns_number_gt                2437
_reflns_number_total             2586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911962k.txt
_cod_data_source_block           LaSqEg
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.275049(7) 0.464484(8) 0.223113(8) 0.01306(4) Uani 1 1 d . . .
O1 O 0.23722(12) 0.40617(11) 0.40438(10) 0.0228(3) Uani 1 1 d . . .
O2 O 0.20265(12) 0.15169(12) 0.34986(11) 0.0238(3) Uani 1 1 d . . .
O3 O 0.37517(13) 0.42769(16) 0.08328(14) 0.0366(4) Uani 1 1 d . . .
O4 O 0.59088(13) 0.55438(14) 0.15711(12) 0.0309(4) Uani 1 1 d . . .
O5 O 0.38280(14) 0.31127(15) 0.27785(16) 0.0417(5) Uani 1 1 d . . .
O6 O 0.37807(15) 0.05430(15) 0.24416(17) 0.0434(5) Uani 1 1 d . . .
O7 O 0.14838(15) 0.46161(15) 0.04476(14) 0.0340(4) Uani 1 1 d . . .
O8 O 0.15262(16) 0.30485(15) 0.18552(15) 0.0420(5) Uani 1 1 d . . .
C1 C 0.24462(15) 0.32044(16) 0.45601(14) 0.0171(4) Uani 1 1 d . . .
C2 C 0.22937(15) 0.20536(15) 0.43202(14) 0.0172(4) Uani 1 1 d . . .
C3 C 0.44388(17) 0.46745(17) 0.03838(16) 0.0232(4) Uani 1 1 d . . .
C4 C 0.54048(16) 0.52369(17) 0.07095(16) 0.0218(4) Uani 1 1 d . . .
C5 C 0.44626(15) 0.24250(16) 0.25874(16) 0.0200(4) Uani 1 1 d . . .
C6 C 0.44524(14) 0.12563(16) 0.25128(16) 0.0192(4) Uani 1 1 d . . .
C7 C 0.0872(3) 0.3672(3) 0.0164(2) 0.0489(8) Uani 1 1 d . . .
C8 C 0.0598(2) 0.3192(3) 0.1142(2) 0.0477(7) Uani 1 1 d . . .
H7A H 0.131(3) 0.308(3) -0.018(3) 0.084(13) Uiso 1 1 d . . .
H7B H 0.025(2) 0.385(3) -0.034(3) 0.055(9) Uiso 1 1 d . . .
H8A H 0.025(3) 0.246(3) 0.097(3) 0.061(10) Uiso 1 1 d . . .
H8B H 0.013(3) 0.382(3) 0.143(3) 0.066(11) Uiso 1 1 d . . .
H7O H 0.173(3) 0.481(3) -0.004(3) 0.054(10) Uiso 1 1 d . . .
H8O H 0.156(3) 0.254(3) 0.220(3) 0.066(12) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 La1 O5 142.03(6) 4 . ?
O6 La1 O3 141.52(7) 4 . ?
O5 La1 O3 73.00(6) . . ?
O6 La1 O4 102.98(7) 4 2_655 ?
O5 La1 O4 80.65(7) . 2_655 ?
O3 La1 O4 97.64(6) . 2_655 ?
O6 La1 O2 77.72(6) 4 4 ?
O5 La1 O2 137.13(6) . 4 ?
O3 La1 O2 77.96(6) . 4 ?
O4 La1 O2 72.66(5) 2_655 4 ?
O6 La1 O8 82.53(7) 4 . ?
O5 La1 O8 76.76(7) . . ?
O3 La1 O8 96.41(7) . . ?
O4 La1 O8 148.51(6) 2_655 . ?
O2 La1 O8 138.10(5) 4 . ?
O6 La1 O1 71.73(6) 4 . ?
O5 La1 O1 72.44(5) . . ?
O3 La1 O1 145.44(6) . . ?
O4 La1 O1 76.95(5) 2_655 . ?
O2 La1 O1 130.12(4) 4 . ?
O8 La1 O1 75.51(5) . . ?
O6 La1 O7 73.76(7) 4 . ?
O5 La1 O7 120.82(7) . . ?
O3 La1 O7 72.14(6) . . ?
O4 La1 O7 149.85(5) 2_655 . ?
O2 La1 O7 77.43(5) 4 . ?
O8 La1 O7 61.61(6) . . ?
O1 La1 O7 127.39(5) . . ?
C1 O1 La1 135.57(12) . . ?
C2 O2 La1 139.84(13) . 4_545 ?
C3 O3 La1 141.48(16) . . ?
C4 O4 La1 130.83(14) . 2_655 ?
C5 O5 La1 149.89(15) . . ?
C6 O6 La1 157.69(16) . 4_545 ?
C7 O7 La1 119.38(15) . . ?
C8 O8 La1 118.75(16) . . ?
O1 C1 C2 134.16(18) . 7_556 ?
O1 C1 C2 135.90(18) . . ?
C2 C1 C2 89.94(15) 7_556 . ?
O2 C2 C1 135.04(18) . 7_556 ?
O2 C2 C1 134.87(18) . . ?
C1 C2 C1 90.06(15) 7_556 . ?
O3 C3 C4 136.0(2) . . ?
O3 C3 C4 134.1(2) . 5_665 ?
C4 C3 C4 89.83(17) . 5_665 ?
O4 C4 C3 135.9(2) . . ?
O4 C4 C3 133.9(2) . 5_665 ?
C3 C4 C3 90.17(17) . 5_665 ?
O5 C5 C6 134.22(19) . . ?
O5 C5 C5 136.29(13) . 2_655 ?
C6 C5 C5 89.39(10) . 2_655 ?
O6 C6 C6 134.24(13) . 2_655 ?
O6 C6 C5 135.52(19) . . ?
C6 C6 C5 90.13(11) 2_655 . ?
O7 C7 C8 108.1(2) . . ?
O8 C8 C7 107.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O6 2.3948(16) 4 ?
La1 O5 2.4110(16) . ?
La1 O3 2.4294(16) . ?
La1 O4 2.4308(15) 2_655 ?
La1 O2 2.5374(14) 4 ?
La1 O8 2.5516(18) . ?
La1 O1 2.5624(13) . ?
La1 O7 2.6253(17) . ?
O1 C1 1.249(2) . ?
O2 C2 1.254(2) . ?
O2 La1 2.5374(14) 4_545 ?
O3 C3 1.246(3) . ?
O4 C4 1.262(3) . ?
O4 La1 2.4308(15) 2_655 ?
O5 C5 1.244(2) . ?
O6 C6 1.244(2) . ?
O6 La1 2.3948(16) 4_545 ?
O7 C7 1.436(3) . ?
O8 C8 1.423(3) . ?
C1 C2 1.465(2) 7_556 ?
C1 C2 1.467(3) . ?
C2 C1 1.465(2) 7_556 ?
C3 C4 1.455(3) . ?
C3 C4 1.457(3) 5_665 ?
C4 C3 1.457(3) 5_665 ?
C5 C6 1.452(3) . ?
C5 C5 1.466(4) 2_655 ?
C6 C6 1.447(4) 2_655 ?
C7 C8 1.485(4) . ?
