#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202806.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_7202806
loop_
_publ_author_name
'Ye, Jun-Wei'
'Wang, Jia'
'Zhang, Jing-Ying'
'Zhang, Ping'
'Wang, Yue'
_publ_section_title
;
 Construction of 2-D lanthanide coordination frameworks: syntheses,
 structures and luminescent property
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              515
_journal_paper_doi               10.1039/b702106b
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C21 H15 La N3 O14'
_chemical_formula_weight         672.27
_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                94.33(3)
_cell_angle_beta                 102.05(3)
_cell_angle_gamma                115.42(3)
_cell_formula_units_Z            2
_cell_length_a                   9.798(2)
_cell_length_b                   10.729(2)
_cell_length_c                   13.238(3)
_cell_measurement_reflns_used    8293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.21
_cell_volume                     1207.5(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999) and SHELXP97'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'Omega scan'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4937
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.6673
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995) Progrom for Absorption Correcttion.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                4148
_reflns_number_total             4937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702106b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1207.6(4)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7202806
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.72737(3) 0.96632(2) 0.515893(19) 0.03089(7) Uani 1 1 d . . .
O1 O 0.5273(4) 0.8522(3) 0.3360(3) 0.0430(8) Uani 1 1 d . . .
O2 O 0.7690(4) 0.9884(4) 0.3304(3) 0.0478(9) Uani 1 1 d . . .
O3 O 0.8694(11) 1.0747(10) -0.0083(7) 0.181(4) Uani 1 1 d . . .
O4 O 0.6978(10) 0.9574(7) -0.1574(4) 0.156(2) Uani 1 1 d . . .
O5 O 0.1693(10) 0.6102(11) -0.1316(5) 0.187(4) Uani 1 1 d . . .
O6 O 0.1141(9) 0.6300(10) 0.0110(6) 0.161(4) Uani 1 1 d . . .
O7 O 0.9902(4) 1.1523(3) 0.5479(3) 0.0470(9) Uani 1 1 d . . .
O8 O 1.2377(4) 1.2398(3) 0.5450(3) 0.0543(10) Uani 1 1 d . . .
O9 O 1.5290(4) 1.7638(4) 0.5692(3) 0.0547(10) Uani 1 1 d . . .
O10 O 1.3796(5) 1.8681(3) 0.5363(3) 0.0521(10) Uani 1 1 d . . .
O11 O 0.9455(5) 1.6877(4) 0.7130(4) 0.0861(13) Uani 1 1 d . . .
O12 O 0.8186(5) 1.4668(5) 0.7014(4) 0.0792(14) Uani 1 1 d . . .
O13 O 0.7304(4) 1.0995(4) 0.6839(3) 0.0459(8) Uani 1 1 d . . .
O14 O 0.9038(5) 0.9358(4) 0.6765(4) 0.0647(11) Uani 1 1 d . . .
N1 N 0.2059(9) 0.6581(8) -0.0409(5) 0.099(2) Uani 1 1 d . . .
N2 N 0.9280(5) 1.5704(5) 0.6905(3) 0.0480(10) Uani 1 1 d . . .
N3 N 0.1059(11) 0.2437(10) 0.9529(8) 0.157(3) Uani 1 1 d . . .
H3A H 0.0109 0.1790 0.9404 0.189 Uiso 1 1 calc R . .
C1 C 0.5712(6) 0.8786(5) 0.1675(4) 0.0459(11) Uani 1 1 d . . .
C2 C 0.6751(7) 0.9425(6) 0.1095(4) 0.0564(13) Uani 1 1 d . . .
H2 H 0.7786 1.0060 0.1432 0.080 Uiso 1 1 calc . . .
C3 C 0.6241(9) 0.9113(7) 0.0005(5) 0.0727(16) Uani 1 1 d . . .
C4 C 0.4737(9) 0.8185(7) -0.0492(4) 0.0764(18) Uani 1 1 d . . .
H4 H 0.4398 0.7972 -0.1222 0.080 Uiso 1 1 calc . . .
C5 C 0.3714(8) 0.7559(7) 0.0102(5) 0.0658(16) Uani 1 1 d . . .
C6 C 0.4189(7) 0.7847(6) 0.1183(4) 0.0526(13) Uani 1 1 d . . .
H6 H 0.3487 0.7412 0.1572 0.080 Uiso 1 1 calc . . .
C7 C 0.6268(5) 0.9078(5) 0.2858(4) 0.0419(11) Uani 1 1 d . . .
C8 C 0.7414(11) 0.9866(9) -0.0599(7) 0.104(2) Uani 1 1 d . . .
C9 C 1.1396(4) 1.3970(4) 0.5876(3) 0.0298(9) Uani 1 1 d . . .
C10 C 1.2660(4) 1.5128(4) 0.5718(3) 0.0306(9) Uani 1 1 d . . .
H10 H 1.3441 1.5006 0.5495 0.080 Uiso 1 1 calc . . .
C11 C 1.2764(5) 1.6472(4) 0.5892(3) 0.0311(9) Uani 1 1 d . . .
C12 C 1.1640(5) 1.6657(4) 0.6283(3) 0.0343(9) Uani 1 1 d . . .
H12 H 1.1700 1.7545 0.6415 0.080 Uiso 1 1 calc . . .
C13 C 1.0445(5) 1.5516(4) 0.6470(3) 0.0345(9) Uani 1 1 d . . .
C14 C 1.0297(4) 1.4163(4) 0.6261(3) 0.0302(9) Uani 1 1 d . . .
H14 H 0.9460 1.3402 0.6382 0.080 Uiso 1 1 calc . . .
C15 C 1.1214(5) 1.2516(4) 0.5576(4) 0.0350(10) Uani 1 1 d . . .
C16 C 1.4052(5) 1.7682(4) 0.5641(4) 0.0385(11) Uani 1 1 d . . .
C17 C 0.1705(13) 0.2850(12) 0.8754(10) 0.151(3) Uani 1 1 d . . .
H17 H 0.1086 0.2449 0.8068 0.080 Uiso 1 1 calc . . .
C18 C 0.3198(12) 0.3812(12) 0.8895(9) 0.160(3) Uani 1 1 d . . .
H18 H 0.3604 0.4031 0.8321 0.080 Uiso 1 1 calc . . .
C19 C 0.4074(10) 0.4435(8) 0.9847(9) 0.138(3) Uani 1 1 d . . .
C20 C 0.3404(13) 0.4034(12) 1.0667(11) 0.148(4) Uani 1 1 d . . .
H20 H 0.3996 0.4456 1.1356 0.080 Uiso 1 1 calc . . .
C21 C 0.1898(13) 0.3036(12) 1.0477(11) 0.150(4) Uani 1 1 d . . .
H21 H 0.1466 0.2782 1.1037 0.080 Uiso 1 1 calc . . .
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
_geom_angle_publ_flag
O7 La1 O8 100.87(12) . 2_776 ?
O7 La1 O9 150.73(14) . 1_445 ?
O8 La1 O9 74.44(13) 2_776 1_445 ?
O7 La1 O10 90.02(12) . 2_786 ?
O8 La1 O10 145.90(13) 2_776 2_786 ?
O9 La1 O10 110.21(13) 1_445 2_786 ?
O7 La1 O13 83.56(12) . . ?
O8 La1 O13 139.93(13) 2_776 . ?
O9 La1 O13 82.59(12) 1_445 . ?
O10 La1 O13 72.94(12) 2_786 . ?
O7 La1 O1 125.87(12) . . ?
O8 La1 O1 75.00(13) 2_776 . ?
O9 La1 O1 81.54(13) 1_445 . ?
O10 La1 O1 72.50(11) 2_786 . ?
O13 La1 O1 133.79(11) . . ?
O7 La1 O14 71.49(13) . . ?
O8 La1 O14 74.04(14) 2_776 . ?
O9 La1 O14 79.55(14) 1_445 . ?
O10 La1 O14 139.75(13) 2_786 . ?
O13 La1 O14 69.75(14) . . ?
O1 La1 O14 147.03(12) . . ?
O7 La1 O2 75.88(12) . . ?
O8 La1 O2 73.71(13) 2_776 . ?
O9 La1 O2 127.78(12) 1_445 . ?
O10 La1 O2 77.92(13) 2_786 . ?
O13 La1 O2 144.12(11) . . ?
O1 La1 O2 50.77(10) . . ?
O14 La1 O2 127.97(14) . . ?
O7 La1 C7 100.95(14) . . ?
O8 La1 C7 72.64(14) 2_776 . ?
O9 La1 C7 104.88(13) 1_445 . ?
O10 La1 C7 73.60(13) 2_786 . ?
O13 La1 C7 146.23(13) . . ?
O1 La1 C7 25.34(12) . . ?
O14 La1 C7 143.61(15) . . ?
O2 La1 C7 25.43(12) . . ?
C7 O1 La1 93.8(3) . . ?
C7 O2 La1 92.7(3) . . ?
C15 O7 La1 175.1(3) . . ?
C15 O8 La1 132.3(3) . 2_776 ?
C16 O9 La1 114.4(3) . 1_665 ?
C16 O10 La1 168.0(3) . 2_786 ?
O5 N1 O6 122.7(8) . . ?
O5 N1 C5 118.7(8) . . ?
O6 N1 C5 118.6(6) . . ?
O11 N2 O12 123.7(5) . . ?
O11 N2 C13 118.0(4) . . ?
O12 N2 C13 118.3(4) . . ?
C21 N3 C17 117.8(10) . . ?
C21 N3 H3A 121.1 . . ?
C17 N3 H3A 121.1 . . ?
C6 C1 C2 120.4(5) . . ?
C6 C1 C7 119.5(5) . . ?
C2 C1 C7 120.0(5) . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 C8 121.7(6) . . ?
C2 C3 C8 117.7(6) . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 N1 117.8(6) . . ?
C4 C5 N1 120.6(6) . . ?
C5 C6 C1 118.8(6) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O2 C7 O1 122.7(4) . . ?
O2 C7 C1 119.2(4) . . ?
O1 C7 C1 118.1(4) . . ?
O2 C7 La1 61.9(3) . . ?
O1 C7 La1 60.9(2) . . ?
C1 C7 La1 178.4(4) . . ?
O3 C8 O4 125.2(9) . . ?
O3 C8 C3 116.6(8) . . ?
O4 C8 C3 118.2(8) . . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 C15 120.5(4) . . ?
C10 C9 C15 119.9(4) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 C16 120.6(4) . . ?
C10 C11 C16 120.1(4) . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 122.1(4) . . ?
C12 C13 N2 119.5(4) . . ?
C14 C13 N2 118.4(4) . . ?
C9 C14 C13 119.2(4) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O7 C15 O8 125.1(4) . . ?
O7 C15 C9 116.9(4) . . ?
O8 C15 C9 118.0(4) . . ?
O9 C16 O10 123.5(4) . . ?
O9 C16 C11 118.0(4) . . ?
O10 C16 C11 118.5(4) . . ?
N3 C17 C18 124.1(12) . . ?
N3 C17 H17 118.0 . . ?
C18 C17 H17 117.9 . . ?
C19 C18 C17 119.3(10) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 117.3(10) . . ?
C18 C19 C19 125.2(11) . 2_667 ?
C20 C19 C19 117.4(13) . 2_667 ?
C19 C20 C21 120.9(12) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
N3 C21 C20 120.6(11) . . ?
N3 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
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 O7 2.408(3) . ?
La1 O8 2.480(3) 2_776 ?
La1 O9 2.485(4) 1_445 ?
La1 O10 2.493(4) 2_786 ?
La1 O13 2.539(3) . ?
La1 O1 2.562(3) . ?
La1 O14 2.583(4) . ?
La1 O2 2.584(4) . ?
La1 C7 2.927(5) . ?
O1 C7 1.255(6) . ?
O2 C7 1.258(5) . ?
O3 C8 1.208(12) . ?
O4 C8 1.242(10) . ?
O5 N1 1.185(9) . ?
O6 N1 1.195(11) . ?
O7 C15 1.240(5) . ?
O8 C15 1.243(6) . ?
O8 La1 2.480(3) 2_776 ?
O9 C16 1.222(6) . ?
O9 La1 2.485(4) 1_665 ?
O10 C16 1.264(6) . ?
O10 La1 2.493(4) 2_786 ?
O11 N2 1.200(6) . ?
O12 N2 1.212(6) . ?
N1 C5 1.470(9) . ?
N2 C13 1.459(6) . ?
N3 C21 1.288(16) . ?
N3 C17 1.323(14) . ?
N3 H3A 0.8600 . ?
C1 C6 1.368(7) . ?
C1 C2 1.379(8) . ?
C1 C7 1.508(7) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(10) . ?
C3 C8 1.515(11) . ?
C4 C5 1.380(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9300 . ?
C9 C14 1.367(6) . ?
C9 C10 1.396(6) . ?
C9 C15 1.503(6) . ?
C10 C11 1.398(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(6) . ?
C11 C16 1.491(6) . ?
C12 C13 1.367(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(6) . ?
C14 H14 0.9300 . ?
C17 C18 1.342(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.304(15) . ?
C18 H18 0.9297 . ?
C19 C20 1.385(16) . ?
C19 C19 1.630(17) 2_667 ?
C20 C21 1.355(15) . ?
C20 H20 0.9298 . ?
C21 H21 0.9299 . ?
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
N3 H3A O3 0.86 1.68 2.439(11) 146.4 1_446
C21 H21 O3 0.93 2.66 2.928(13) 97.3 1_446
C12 H12 O2 0.93 2.54 3.458(6) 170.2 2_786
