#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:32:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179584 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/49/4504984.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_4504984
loop_
_publ_author_name
'Michaelides, Adonis'
'Skoulika, Stavroula'
_publ_contact_author             'Stavroula Skoulika'
_publ_section_title
;
 Reactive Microporous Rare-Earth Coordination Polymers that Exhibit
 Single-Crystal-to-Single-Crystal Dehydration and Rehydration
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              529
_journal_paper_doi               10.1021/cg049725v
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C12 H16 La2 O20'
_chemical_formula_weight         758.08
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.630(10)
_cell_angle_beta                 115.610(10)
_cell_angle_gamma                110.260(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3070(10)
_cell_length_b                   8.7690(10)
_cell_length_c                   9.2040(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.5
_cell_volume                     542.31(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  P4
_diffrn_measurement_method       scintillation
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2017
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.57
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.983
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            cplorless
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.120
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0206P)²+0.3052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                1819
_reflns_number_total             1873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049725vsi20040805_010139.cif
_cod_data_source_block           laacet
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.3052P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0206P)^2^+0.3052P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        542.31(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504984
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
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
La La 0.07992(2) 0.00859(2) 0.269681(19) 0.01618(8) Uani 1 d
O1 O -0.1546(3) 0.0260(3) -0.0113(3) 0.0246(5) Uani 1 d
O2 O 0.3959(4) 0.0124(4) 0.2626(3) 0.0296(6) Uani 1 d
O3 O -0.0939(4) -0.2988(3) 0.0939(3) 0.0334(6) Uani 1 d
O4 O -0.0727(5) -0.4885(4) 0.2369(3) 0.0548(11) Uani 1 d
O5 O 0.3711(4) 0.2003(3) 0.5497(3) 0.0313(6) Uani 1 d
O6 O -0.1909(4) -0.1295(4) 0.3275(4) 0.0395(7) Uani 1 d
O7 O 0.2606(4) 0.2964(4) 0.2436(3) 0.0325(6) Uani 1 d
O8 O -0.0324(4) 0.2283(4) 0.3418(4) 0.0314(6) Uani 1 d
O9 O 0.2123(4) -0.1676(3) 0.4607(3) 0.0267(6) Uani 1 d
C1 C 0.3287(5) -0.0048(4) 0.1076(4) 0.0212(7) Uani 1 d
C2 C 0.4534(5) -0.0012(5) 0.0334(5) 0.0268(8) Uani 1 d
C3 C -0.1508(6) -0.4451(5) 0.1101(5) 0.0305(9) Uani 1 d
C4 C 0.3314(6) -0.4241(5) 0.0401(5) 0.0311(9) Uani 1 d
C5 C 0.4758(6) -0.3255(5) 0.1653(5) 0.0267(8) Uani 1 d
C6 C 0.3491(5) 0.2101(4) 0.6751(4) 0.0217(7) Uani 1 d
O10 O 0.6678(6) 0.4410(5) 0.4269(6) 0.0890(16) Uani 1 d
H82 H -0.095(9) 0.219(8) 0.404(8) 0.080 Uiso 1 d
H71 H 0.227(10) 0.304(9) 0.163(8) 0.080 Uiso 1 d
H92 H 0.169(10) -0.260(8) 0.408(8) 0.080 Uiso 1 d
H91 H 0.329(10) -0.133(8) 0.521(8) 0.080 Uiso 1 d
H72 H 0.430(10) 0.349(8) 0.311(8) 0.080 Uiso 1 d
H81 H -0.035(10) 0.313(9) 0.313(8) 0.080 Uiso 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
O6 La O5 105.16(10) . .
O6 La O3 74.64(10) . .
O5 La O3 139.97(9) . .
O6 La O1 92.37(9) . .
O5 La O1 139.84(9) . .
O3 La O1 79.15(8) . .
O6 La O7 138.49(10) . .
O5 La O7 69.35(9) . .
O3 La O7 136.60(9) . .
O1 La O7 73.59(9) . .
O6 La O8 70.91(10) . .
O5 La O8 77.64(9) . .
O3 La O8 135.09(9) . .
O1 La O8 74.46(9) . .
O7 La O8 67.73(10) . .
O6 La O9 77.94(9) . .
O5 La O9 69.39(9) . .
O3 La O9 71.58(8) . .
O1 La O9 150.64(8) . .
O7 La O9 130.92(9) . .
O8 La O9 126.07(9) . .
O6 La O2 148.03(9) . .
O5 La O2 73.95(9) . .
O3 La O2 85.92(9) . .
O1 La O2 108.86(8) . .
O7 La O2 72.16(10) . .
O8 La O2 136.87(9) . .
O9 La O2 71.87(8) . .
O6 La O1 138.08(9) . 2
O5 La O1 115.97(8) . 2
O3 La O1 68.96(9) . 2
O1 La O1 61.35(9) . 2
O7 La O1 68.47(9) . 2
O8 La O1 124.27(8) . 2
O9 La O1 108.44(8) . 2
O2 La O1 48.48(7) . 2
O6 La C1 151.63(10) . .
O5 La C1 94.61(9) . .
O3 La C1 77.14(10) . .
O1 La C1 85.02(8) . .
O7 La C1 67.54(10) . .
O8 La C1 134.40(9) . .
O9 La C1 90.62(9) . .
O2 La C1 24.17(8) . .
O1 La C1 24.34(8) 2 .
C1 O1 La 145.6(2) 2 .
C1 O1 La 92.72(19) 2 2
La O1 La 118.65(9) . 2
C1 O2 La 96.4(2) . .
C3 O3 La 139.6(2) . .
C6 O5 La 118.7(2) . .
C6 O6 La 168.3(3) 2_556 .
La O7 H71 116(6) . .
La O7 H72 115(4) . .
H71 O7 H72 109(6) . .
La O8 H82 124(4) . .
La O8 H81 133(5) . .
H82 O8 H81 103(6) . .
La O9 H92 110(5) . .
La O9 H91 119(5) . .
H92 O9 H91 110(6) . .
O2 C1 O1 122.2(3) . 2
O2 C1 C2 120.0(3) . .
O1 C1 C2 117.7(3) 2 .
O2 C1 La 59.40(18) . .
O1 C1 La 62.94(17) 2 .
C2 C1 La 176.9(3) . .
C2 C2 C1 176.8(5) 2_655 .
O4 C3 O3 126.9(3) . .
O4 C3 C4 118.3(3) . 2_545
O3 C3 C4 114.9(3) . 2_545
C5 C4 C3 176.4(4) . 2_545
C4 C5 C6 176.9(4) . 2_656
O5 C6 O6 124.6(3) . 2_556
O5 C6 C5 116.1(3) . 2_656
O6 C6 C5 119.3(3) 2_556 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La O6 2.467(3) .
La O5 2.503(3) .
La O3 2.529(3) .
La O1 2.537(2) .
La O7 2.547(3) .
La O8 2.560(3) .
La O9 2.594(3) .
La O2 2.642(3) .
La O1 2.720(2) 2
La C1 3.051(3) .
O1 C1 1.259(4) 2
O1 La 2.720(2) 2
O2 C1 1.257(4) .
O3 C3 1.253(5) .
O4 C3 1.238(5) .
O5 C6 1.244(4) .
O6 C6 1.246(4) 2_556
O7 H71 0.69(6) .
O7 H72 1.15(7) .
O8 H82 0.92(7) .
O8 H81 0.82(7) .
O9 H92 0.77(6) .
O9 H91 0.80(7) .
C1 O1 1.259(4) 2
C1 C2 1.461(5) .
C2 C2 1.176(7) 2_655
C3 C4 1.477(5) 2_545
C4 C5 1.186(5) .
C4 C3 1.477(5) 2_545
C5 C6 1.462(5) 2_656
C6 O6 1.246(4) 2_556
C6 C5 1.462(5) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 La O1 C1 7.7(4) . 2
O5 La O1 C1 -109.3(4) . 2
O3 La O1 C1 81.6(4) . 2
O7 La O1 C1 -132.5(4) . 2
O8 La O1 C1 -61.7(4) . 2
O9 La O1 C1 77.1(4) . 2
O2 La O1 C1 163.4(4) . 2
O1 La O1 C1 153.4(5) 2 2
C1 La O1 C1 159.4(4) . 2
O6 La O1 La -145.69(11) . 2
O5 La O1 La 97.25(15) . 2
O3 La O1 La -71.82(12) . 2
O7 La O1 La 74.03(12) . 2
O8 La O1 La 144.88(13) . 2
O9 La O1 La -76.4(2) . 2
O2 La O1 La 10.01(13) . 2
O1 La O1 La 0.0 2 2
C1 La O1 La 6.00(11) . 2
O6 La O2 C1 119.3(2) . .
O5 La O2 C1 -147.7(2) . .
O3 La O2 C1 67.3(2) . .
O1 La O2 C1 -9.8(2) . .
O7 La O2 C1 -74.7(2) . .
O8 La O2 C1 -96.9(2) . .
O9 La O2 C1 139.2(2) . .
O1 La O2 C1 2.0(2) 2 .
O6 La O3 C3 -51.0(4) . .
O5 La O3 C3 44.4(5) . .
O1 La O3 C3 -146.5(4) . .
O7 La O3 C3 161.9(4) . .
O8 La O3 C3 -91.9(4) . .
O9 La O3 C3 31.1(4) . .
O2 La O3 C3 103.4(4) . .
O1 La O3 C3 150.2(4) 2 .
C1 La O3 C3 126.2(4) . .
O6 La O5 C6 -2.6(3) . .
O3 La O5 C6 -86.6(3) . .
O1 La O5 C6 110.2(3) . .
O7 La O5 C6 134.1(3) . .
O8 La O5 C6 63.5(3) . .
O9 La O5 C6 -73.1(3) . .
O2 La O5 C6 -149.4(3) . .
O1 La O5 C6 -174.2(2) 2 .
C1 La O5 C6 -162.0(3) . .
O5 La O6 C6 171.1(13) . 2_556
O3 La O6 C6 -50.5(13) . 2_556
O1 La O6 C6 27.6(13) . 2_556
O7 La O6 C6 95.2(13) . 2_556
O8 La O6 C6 100.2(13) . 2_556
O9 La O6 C6 -124.5(13) . 2_556
O2 La O6 C6 -105.1(13) . 2_556
O1 La O6 C6 -20.2(13) 2 2_556
C1 La O6 C6 -56.3(13) . 2_556
La O2 C1 O1 -3.8(4) . 2
La O2 C1 C2 176.5(3) . .
O6 La C1 O2 -103.5(3) . .
O5 La C1 O2 31.0(2) . .
O3 La C1 O2 -109.3(2) . .
O1 La C1 O2 170.7(2) . .
O7 La C1 O2 96.4(2) . .
O8 La C1 O2 108.2(2) . .
O9 La C1 O2 -38.4(2) . .
O1 La C1 O2 -176.4(4) 2 .
O6 La C1 O1 72.9(3) . 2
O5 La C1 O1 -152.6(2) . 2
O3 La C1 O1 67.1(2) . 2
O1 La C1 O1 -12.9(2) . 2
O7 La C1 O1 -87.2(2) . 2
O8 La C1 O1 -75.4(2) . 2
O9 La C1 O1 138.1(2) . 2
O2 La C1 O1 176.4(4) . 2
O6 La C1 C2 176(4) . .
O5 La C1 C2 -50(4) . .
O3 La C1 C2 170(4) . .
O1 La C1 C2 90(4) . .
O7 La C1 C2 16(4) . .
O8 La C1 C2 28(4) . .
O9 La C1 C2 -119(4) . .
O2 La C1 C2 -81(4) . .
O1 La C1 C2 103(4) 2 .
O2 C1 C2 C2 -176(10) . 2_655
O1 C1 C2 C2 4(10) 2 2_655
La C1 C2 C2 -98(11) . 2_655
La O3 C3 O4 -31.4(7) . .
La O3 C3 C4 148.1(3) . 2_545
C3 C4 C5 C6 -15(14) 2_545 2_656
La O5 C6 O6 0.6(5) . 2_556
La O5 C6 C5 -179.5(2) . 2_656
