#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:20:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180008 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/02/7030204.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_7030204
loop_
_publ_author_name
'Wang, Yu-Ling'
'Jiang, Yun-Liang'
'Xiahou, Zuo-Juan'
'Fu, Jiang-Hong'
'Liu, Qing-Yan'
_publ_section_title
;
 Diversity of lanthanide(III)-2,5-dihydroxy-1,4-benzenedicarboxylate
 extended frameworks: syntheses, structures, and magnetic properties.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11428
_journal_page_last               11437
_journal_paper_doi               10.1039/c2dt31090b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C12 H10 La O11'
_chemical_formula_weight         469.11
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.518(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.989(7)
_cell_length_b                   13.190(3)
_cell_length_c                   6.8105(14)
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      2.59
_cell_volume                     2639.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8106
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.304
_exptl_absorpt_correction_T_max  0.7553
_exptl_absorpt_correction_T_min  0.3666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0290
_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)+(0.0337P)²+0.0316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2736
_reflns_number_total             3220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31090b.txt
_cod_data_source_block           La
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030204
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
La1 La 0.401199(6) 0.703229(14) 0.72791(3) 0.01177(7) Uani 1 1 d .
O1 O 0.38145(8) 0.54134(19) 0.8799(4) 0.0243(6) Uani 1 1 d .
O2 O 0.35630(8) 0.38685(18) 0.9267(4) 0.0190(6) Uani 1 1 d .
O3 O 0.13894(8) 0.50730(19) 0.4001(4) 0.0235(6) Uani 1 1 d .
O4 O 0.15362(8) 0.67121(19) 0.4617(4) 0.0226(6) Uani 1 1 d .
O5 O 0.31799(8) 0.68407(18) 0.8105(4) 0.0179(6) Uani 1 1 d .
H5 H 0.3043 0.7380 0.8093 0.027 Uiso 1 1 calc R
O6 O 0.19775(8) 0.37129(18) 0.5525(4) 0.0209(6) Uani 1 1 d .
H6 H 0.1728 0.3922 0.4947 0.031 Uiso 1 1 calc R
O7 O 0.47756(8) 0.72255(18) 0.9407(4) 0.0204(6) Uani 1 1 d .
O8 O 0.55187(8) 0.75053(18) 1.0279(4) 0.0166(5) Uani 1 1 d .
O9 O 0.42562(7) 0.88752(18) 0.8158(4) 0.0165(5) Uani 1 1 d .
H9 H 0.4066 0.9263 0.7533 0.025 Uiso 1 1 calc R
O10 O 0.45174(9) 0.5514(2) 0.6547(5) 0.0312(7) Uani 1 1 d .
H10A H 0.4369 0.5228 0.5561 0.047 Uiso 1 1 d R
H10B H 0.4703 0.5772 0.5961 0.047 Uiso 1 1 d R
O11 O 0.39143(9) 0.7403(2) 1.0933(4) 0.0299(7) Uani 1 1 d .
H11A H 0.4119 0.7469 1.1919 0.045 Uiso 1 1 d R
H11B H 0.3743 0.6992 1.1301 0.045 Uiso 1 1 d R
C1 C 0.30232(11) 0.5065(3) 0.7667(5) 0.0123(7) Uani 1 1 d .
C2 C 0.28755(11) 0.6079(3) 0.7410(5) 0.0140(7) Uani 1 1 d .
C3 C 0.24326(11) 0.6295(3) 0.6512(5) 0.0140(7) Uani 1 1 d .
H3 H 0.2339 0.6968 0.6361 0.017 Uiso 1 1 calc R
C4 C 0.21196(11) 0.5524(3) 0.5821(5) 0.0137(7) Uani 1 1 d .
C5 C 0.22629(11) 0.4519(3) 0.6101(5) 0.0136(7) Uani 1 1 d .
C6 C 0.27103(11) 0.4300(3) 0.7005(5) 0.0141(7) Uani 1 1 d .
H6A H 0.2802 0.3627 0.7171 0.017 Uiso 1 1 calc R
C7 C 0.34998(11) 0.4767(3) 0.8641(5) 0.0136(7) Uani 1 1 d .
C8 C 0.16488(11) 0.5795(3) 0.4750(6) 0.0160(7) Uani 1 1 d .
C9 C 0.50370(11) 0.8933(3) 0.9968(5) 0.0114(7) Uani 1 1 d .
C10 C 0.46238(11) 0.9416(3) 0.9102(5) 0.0122(7) Uani 1 1 d .
C11 C 0.54027(11) 0.9532(3) 1.0846(5) 0.0143(7) Uani 1 1 d .
H11 H 0.5675 0.9220 1.1421 0.017 Uiso 1 1 calc R
C12 C 0.51092(11) 0.7820(3) 0.9879(5) 0.0133(7) Uani 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'
N N 0.0061 0.0033 '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
O7 La1 O1 96.55(8) . .
O7 La1 O4 132.21(8) . 7_566
O1 La1 O4 126.47(8) . 7_566
O7 La1 O2 144.17(8) . 6_565
O1 La1 O2 78.55(9) . 6_565
O4 La1 O2 72.69(8) 7_566 6_565
O7 La1 O8 78.46(9) . 2_656
O1 La1 O8 135.11(8) . 2_656
O4 La1 O8 83.09(9) 7_566 2_656
O2 La1 O8 80.53(8) 6_565 2_656
O7 La1 O9 65.05(8) . .
O1 La1 O9 142.33(9) . .
O4 La1 O9 67.81(8) 7_566 .
O2 La1 O9 135.77(8) 6_565 .
O8 La1 O9 75.84(8) 2_656 .
O7 La1 O11 71.83(9) . .
O1 La1 O11 71.54(10) . .
O4 La1 O11 100.42(10) 7_566 .
O2 La1 O11 136.25(8) 6_565 .
O8 La1 O11 142.69(9) 2_656 .
O9 La1 O11 71.48(9) . .
O7 La1 O10 71.71(9) . .
O1 La1 O10 67.61(9) . .
O4 La1 O10 138.86(10) 7_566 .
O2 La1 O10 73.71(8) 6_565 .
O8 La1 O10 68.54(9) 2_656 .
O9 La1 O10 128.14(8) . .
O11 La1 O10 120.29(10) . .
O7 La1 O5 132.95(9) . .
O1 La1 O5 61.55(8) . .
O4 La1 O5 68.10(8) 7_566 .
O2 La1 O5 75.95(8) 6_565 .
O8 La1 O5 147.03(8) 2_656 .
O9 La1 O5 105.91(7) . .
O11 La1 O5 62.00(8) . .
O10 La1 O5 124.54(8) . .
C7 O1 La1 141.2(2) . .
C7 O2 La1 137.7(2) . 6_566
C8 O4 La1 144.6(2) . 7_566
C2 O5 La1 125.37(19) . .
C2 O5 H5 109.5 . .
La1 O5 H5 113.7 . .
C5 O6 H6 109.5 . .
C12 O7 La1 144.1(2) . .
C12 O8 La1 125.4(2) . 2_656
C10 O9 La1 140.4(2) . .
C10 O9 H9 109.5 . .
La1 O9 H9 109.4 . .
La1 O10 H10A 105.4 . .
La1 O10 H10B 104.5 . .
H10A O10 H10B 96.0 . .
La1 O11 H11A 126.3 . .
La1 O11 H11B 111.4 . .
H11A O11 H11B 103.6 . .
C6 C1 C2 118.3(3) . .
C6 C1 C7 118.3(3) . .
C2 C1 C7 123.5(3) . .
O5 C2 C3 121.1(3) . .
O5 C2 C1 118.7(3) . .
C3 C2 C1 120.2(3) . .
C2 C3 C4 121.5(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 118.5(3) . .
C5 C4 C8 121.9(3) . .
C3 C4 C8 119.5(3) . .
O6 C5 C6 117.3(3) . .
O6 C5 C4 122.7(3) . .
C6 C5 C4 120.1(3) . .
C5 C6 C1 121.5(3) . .
C5 C6 H6A 119.2 . .
C1 C6 H6A 119.2 . .
O2 C7 O1 123.2(3) . .
O2 C7 C1 117.5(3) . .
O1 C7 C1 119.3(3) . .
O4 C8 O3 124.0(3) . .
O4 C8 C4 118.7(3) . .
O3 C8 C4 117.3(3) . .
C11 C9 C10 118.4(3) . .
C11 C9 C12 118.1(3) . .
C10 C9 C12 123.4(3) . .
O9 C10 C11 119.3(3) . 5_677
O9 C10 C9 121.4(3) . .
C11 C10 C9 119.3(3) 5_677 .
C9 C11 C10 122.4(3) . 5_677
C9 C11 H11 118.8 . .
C10 C11 H11 118.8 5_677 .
O7 C12 O8 122.2(3) . .
O7 C12 C9 120.7(3) . .
O8 C12 C9 117.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O7 2.467(3) .
La1 O1 2.495(3) .
La1 O4 2.503(3) 7_566
La1 O2 2.516(3) 6_565
La1 O8 2.527(2) 2_656
La1 O9 2.575(2) .
La1 O11 2.609(3) .
La1 O10 2.619(3) .
La1 O5 2.677(2) .
O1 C7 1.261(4) .
O2 C7 1.260(4) .
O2 La1 2.516(2) 6_566
O3 C8 1.271(4) .
O4 C8 1.254(4) .
O4 La1 2.503(3) 7_566
O5 C2 1.376(4) .
O5 H5 0.8200 .
O6 C5 1.372(4) .
O6 H6 0.8200 .
O7 C12 1.261(4) .
O8 C12 1.273(4) .
O8 La1 2.527(2) 2_656
O9 C10 1.362(4) .
O9 H9 0.8200 .
O10 H10A 0.8200 .
O10 H10B 0.8200 .
O11 H11A 0.8200 .
O11 H11B 0.8200 .
C1 C6 1.390(5) .
C1 C2 1.409(5) .
C1 C7 1.503(4) .
C2 C3 1.376(5) .
C3 C4 1.400(5) .
C3 H3 0.9300 .
C4 C5 1.395(5) .
C4 C8 1.498(5) .
C5 C6 1.390(5) .
C6 H6A 0.9300 .
C9 C11 1.387(5) .
C9 C10 1.413(5) .
C9 C12 1.487(5) .
C10 C11 1.390(5) 5_677
C11 C10 1.390(5) 5_677
C11 H11 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O6 0.82 2.00 2.714(3) 145.1 4_556
O6 H6 O3 0.82 1.87 2.584(3) 145.1 .
O9 H9 O3 0.82 1.78 2.588(3) 170.9 7_566
O10 H10A O1 0.82 2.03 2.805(4) 157.4 6_565
O10 H10B O8 0.82 2.48 2.898(4) 112.7 2_656
O11 H11A O8 0.82 2.00 2.795(4) 163.8 2_657
O11 H11B O2 0.82 2.47 3.167(4) 143.7 6_566
