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#$Date: 2016-03-05 12:04:13 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177834 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/79/7037908.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_7037908
loop_
_publ_author_name
'Chen, Sheng-Chun'
'Dai, An-Qi'
'Huang, Kun-Lin'
'Zhang, Zhi-Hui'
'Cui, Ai-Jun'
'He, Ming-Yang'
'Chen, Qun'
_publ_section_title
;
 Assembly of 1D, 2D and 3D lanthanum(iii) coordination polymers with
 perchlorinated benzenedicarboxylates: positional isomeric effect,
 structural transformation and ring-opening polymerisation of glycolide.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3577
_journal_page_last               3589
_journal_paper_doi               10.1039/c5dt04687d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C12 H2 Cl6 La O7'
_chemical_formula_sum            'C12 H2 Cl6 La O7'
_chemical_formula_weight         609.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-27 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.565(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8870(16)
_cell_length_b                   25.0530(19)
_cell_length_c                   10.0390(17)
_cell_measurement_reflns_used    1711
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.48
_cell_volume                     2189.8(6)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         1.626
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.04P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1990
_reflns_number_total             2428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04687d2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7037901--7037908.cif.'
_cod_database_code               7037908
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.687
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3505(5) 0.26685(16) 0.2478(5) 0.0361(10) Uani 1 1 d . . . . .
C2 C 0.3024(5) 0.25817(16) 0.3795(4) 0.0354(10) Uani 1 1 d . . . . .
C3 C 0.2601(5) 0.30109(16) 0.4527(4) 0.0344(9) Uani 1 1 d . U . . .
C4 C 0.2949(5) 0.20754(17) 0.4327(4) 0.0335(9) Uani 1 1 d . U . . .
C5 C 0.0000 0.1159(2) 0.0000 0.0351(14) Uani 1 2 d S T P . .
C6 C 0.0000 0.0565(2) 0.0000 0.0349(14) Uani 1 2 d S T P . .
C7 C 0.0241(5) 0.02670(16) 0.1279(4) 0.0387(11) Uani 1 1 d . . . . .
Cl1 Cl 0.26937(12) 0.36493(4) 0.38424(11) 0.0376(3) Uani 1 1 d . U . . .
Cl2 Cl 0.35364(12) 0.15378(4) 0.34406(10) 0.0340(2) Uani 1 1 d . U . . .
Cl3 Cl 0.04586(13) 0.06292(4) 0.27250(11) 0.0405(3) Uani 1 1 d . . . . .
La1 La 0.0000 0.23412(2) 0.0000 0.02991(12) Uani 1 2 d S T P . .
O1 O 0.2668(3) 0.25516(11) 0.1341(3) 0.0348(7) Uani 1 1 d . . . . .
O2 O 0.4887(3) 0.28225(12) 0.2482(3) 0.0377(7) Uani 1 1 d . . . . .
O3 O -0.1251(3) 0.14100(11) -0.0061(3) 0.0390(7) Uani 1 1 d . . . . .
O4 O 0.0000 0.33256(17) 0.0000 0.0519(13) Uani 1 2 d S T P . .
H4A H -0.1030 0.3456 0.0037 0.062 Uiso 0.25 1 d R U P A 1
H4B H 0.0697 0.3626 0.0215 0.062 Uiso 0.25 1 d R U P A 1
H4C H 0.1030 0.3456 -0.0037 0.062 Uiso 0.25 1 d R U P B 2
H4D H -0.0668 0.3635 -0.0149 0.062 Uiso 0.25 1 d R U P B 2
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O1 C1 O2 117.4(4) . .
O1 C1 C2 123.2(4) . .
O2 C1 C2 119.1(4) . .
O1 C1 La1 62.3(2) . 7
O2 C1 La1 55.4(2) . 7
C2 C1 La1 167.6(3) . 7
C4 C2 C3 117.7(4) . .
C4 C2 C1 121.5(4) . .
C3 C2 C1 120.8(4) . .
C4 C3 C2 120.3(4) 7_556 .
C4 C3 Cl1 122.2(3) 7_556 .
C2 C3 Cl1 117.3(3) . .
C3 C4 C2 121.8(4) 7_556 .
C3 C4 Cl2 120.3(3) 7_556 .
C2 C4 Cl2 117.9(3) . .
O3 C5 O3 120.5(5) . 2
O3 C5 C6 119.8(3) . .
O3 C5 C6 119.8(3) 2 .
O3 C5 La1 60.2(3) . .
O3 C5 La1 60.2(3) 2 .
C6 C5 La1 180.0 . .
C7 C6 C7 118.7(5) 2 .
C7 C6 C5 120.6(2) 2 .
C7 C6 C5 120.6(2) . .
C7 C7 C6 120.6(2) 6 .
C7 C7 Cl3 122.47(15) 6 .
C6 C7 Cl3 116.9(3) . .
O4 La1 O1 78.01(6) . 2
O4 La1 O1 78.00(6) . .
O1 La1 O1 156.01(13) 2 .
O4 La1 O2 99.27(7) . 7
O1 La1 O2 74.34(10) 2 7
O1 La1 O2 109.68(9) . 7
O4 La1 O2 99.27(7) . 8_455
O1 La1 O2 109.68(9) 2 8_455
O1 La1 O2 74.34(10) . 8_455
O2 La1 O2 161.46(14) 7 8_455
O4 La1 O3 154.73(7) . 2
O1 La1 O3 123.58(9) 2 2
O1 La1 O3 79.79(9) . 2
O2 La1 O3 77.06(10) 7 2
O2 La1 O3 86.13(10) 8_455 2
O4 La1 O3 154.73(7) . .
O1 La1 O3 79.79(9) 2 .
O1 La1 O3 123.58(9) . .
O2 La1 O3 86.13(10) 7 .
O2 La1 O3 77.06(10) 8_455 .
O3 La1 O3 50.54(14) 2 .
O4 La1 O1 84.30(6) . 7
O1 La1 O1 116.34(10) 2 7
O1 La1 O1 60.99(11) . 7
O2 La1 O1 48.99(8) 7 7
O2 La1 O1 133.49(9) 8_455 7
O3 La1 O1 74.43(9) 2 7
O3 La1 O1 116.62(9) . 7
O4 La1 O1 84.30(6) . 8_455
O1 La1 O1 60.99(11) 2 8_455
O1 La1 O1 116.34(10) . 8_455
O2 La1 O1 133.49(9) 7 8_455
O2 La1 O1 48.99(8) 8_455 8_455
O3 La1 O1 116.62(9) 2 8_455
O3 La1 O1 74.43(9) . 8_455
O1 La1 O1 168.59(12) 7 8_455
O4 La1 C5 180.0 . .
O1 La1 C5 101.99(6) 2 .
O1 La1 C5 102.00(6) . .
O2 La1 C5 80.73(7) 7 .
O2 La1 C5 80.73(7) 8_455 .
O3 La1 C5 25.27(7) 2 .
O3 La1 C5 25.27(7) . .
O1 La1 C5 95.70(6) 7 .
O1 La1 C5 95.70(6) 8_455 .
O4 La1 C1 90.46(8) . 8_455
O1 La1 C1 85.47(10) 2 8_455
O1 La1 C1 94.72(10) . 8_455
O2 La1 C1 155.07(10) 7 8_455
O2 La1 C1 24.57(9) 8_455 8_455
O3 La1 C1 103.29(10) 2 8_455
O3 La1 C1 75.86(11) . 8_455
O1 La1 C1 155.71(9) 7 8_455
O1 La1 C1 24.51(9) 8_455 8_455
C5 La1 C1 89.54(8) . 8_455
O4 La1 C1 90.46(8) . 7
O1 La1 C1 94.72(10) 2 7
O1 La1 C1 85.47(10) . 7
O2 La1 C1 24.57(9) 7 7
O2 La1 C1 155.07(10) 8_455 7
O3 La1 C1 75.86(11) 2 7
O3 La1 C1 103.29(10) . 7
O1 La1 C1 24.51(9) 7 7
O1 La1 C1 155.71(9) 8_455 7
C5 La1 C1 89.54(8) . 7
C1 La1 C1 179.08(15) 8_455 7
C1 O1 La1 147.7(3) . .
C1 O1 La1 93.2(3) . 7
La1 O1 La1 119.01(11) . 7
C1 O2 La1 100.0(2) . 7
C5 O3 La1 94.5(3) . .
La1 O4 H4A 109.5 . .
La1 O4 H4B 140.8 . .
H4A O4 H4B 107.0 . .
La1 O4 H4C 109.5 . .
La1 O4 H4D 143.1 . .
H4C O4 H4D 106.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.266(5) .
C1 O2 1.287(5) .
C1 C2 1.485(7) .
C1 La1 3.046(5) 7
C2 C4 1.383(6) .
C2 C3 1.395(6) .
C3 C4 1.355(6) 7_556
C3 Cl1 1.749(4) .
C4 C3 1.355(6) 7_556
C4 Cl2 1.750(4) .
C5 O3 1.269(4) .
C5 O3 1.269(4) 2
C5 C6 1.489(8) .
C5 La1 2.963(6) .
C6 C7 1.462(5) 2
C6 C7 1.462(5) .
C7 C7 1.338(8) 6
C7 Cl3 1.690(4) .
La1 O4 2.466(4) .
La1 O1 2.536(3) 2
La1 O1 2.536(3) .
La1 O2 2.547(3) 7
La1 O2 2.547(3) 8_455
La1 O3 2.580(3) 2
La1 O3 2.580(3) .
La1 O1 2.702(3) 7
La1 O1 2.702(3) 8_455
La1 C1 3.047(5) 8_455
La1 C1 3.047(5) 7
O1 La1 2.702(3) 7
O2 La1 2.547(3) 7
O4 H4A 0.9800 .
O4 H4B 0.9704 .
O4 H4C 0.9800 .
O4 H4D 0.9696 .
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
O1 C1 C2 C4 72.5(6) . .
O2 C1 C2 C4 -100.8(5) . .
La1 C1 C2 C4 -40.2(14) 7 .
O1 C1 C2 C3 -106.2(5) . .
O2 C1 C2 C3 80.5(5) . .
La1 C1 C2 C3 141.1(11) 7 .
C4 C2 C3 C4 -3.9(7) . 7_556
C1 C2 C3 C4 174.9(4) . 7_556
C4 C2 C3 Cl1 -179.8(3) . .
C1 C2 C3 Cl1 -1.0(5) . .
C3 C2 C4 C3 3.9(7) . 7_556
C1 C2 C4 C3 -174.8(4) . 7_556
C3 C2 C4 Cl2 -178.0(3) . .
C1 C2 C4 Cl2 3.2(5) . .
O3 C5 C6 C7 88.8(3) . 2
O3 C5 C6 C7 -91.2(3) 2 2
O3 C5 C6 C7 -91.2(3) . .
O3 C5 C6 C7 88.8(3) 2 .
C7 C6 C7 C7 0.003(1) 2 6
C5 C6 C7 C7 180.002(0) . 6
C7 C6 C7 Cl3 -178.1(4) 2 .
C5 C6 C7 Cl3 1.9(4) . .
O2 C1 O1 La1 -168.4(3) . .
C2 C1 O1 La1 18.2(8) . .
La1 C1 O1 La1 -174.7(5) 7 .
O2 C1 O1 La1 6.3(4) . 7
C2 C1 O1 La1 -167.0(4) . 7
O1 C1 O2 La1 -6.8(4) . 7
C2 C1 O2 La1 166.8(3) . 7
O3 C5 O3 La1 0.0 2 .
C6 C5 O3 La1 180.0 . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.500 -0.013 259 5 ' '
2 0.499 0.000 0.626 259 5 ' '
