#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503706.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_4503706
loop_
_publ_author_name
'Ye, Junwei'
'Zhang, Jingying'
'Ning, Guiling'
'Tian, Ge'
'Chen, Yan'
'Wang, Yue'
_publ_section_title
;
 Lanthanide Coordination Polymers Constructed from Dinuclear Building
 Blocks: Novel Structure Evolution from One-Dimensional Chains to
 Three-Dimensional Architectures
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3098
_journal_paper_doi               10.1021/cg800310j
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C28 H15 La N4 O12'
_chemical_formula_weight         738.35
_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                101.97(3)
_cell_angle_beta                 111.60(3)
_cell_angle_gamma                96.40(3)
_cell_formula_units_Z            2
_cell_length_a                   10.468(2)
_cell_length_b                   11.164(2)
_cell_length_c                   13.177(3)
_cell_measurement_reflns_used    7297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.14
_cell_volume                     1370.5(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.01829
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6215
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.6769
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Higashi (1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0188
_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)+(0.0501P)²+0.1908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                5908
_reflns_number_total             6215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800310j-file003.cif
_cod_data_source_block           4
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1370.5(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4503706
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
La La 0.791840(9) -0.089063(8) 0.369771(8) 0.01594(5) Uani 1 1 d .
O1 O 0.98853(16) -0.08103(14) 0.31175(14) 0.0295(3) Uani 1 1 d .
O2 O 1.20275(18) -0.04439(16) 0.45147(13) 0.0338(4) Uani 1 1 d .
O3 O 1.57962(15) -0.22803(13) 0.35421(13) 0.0268(3) Uani 1 1 d .
O4 O 1.48821(17) -0.40331(16) 0.21293(17) 0.0400(4) Uani 1 1 d .
O5 O 1.0433(3) -0.4266(3) -0.09388(19) 0.0897(10) Uani 1 1 d .
O6 O 0.9044(3) -0.3095(4) -0.0676(2) 0.1120(14) Uani 1 1 d .
O7 O 1.0485(2) 0.14794(16) 0.47411(14) 0.0396(4) Uani 1 1 d .
O8 O 0.83746(17) 0.12521(14) 0.34133(16) 0.0349(4) Uani 1 1 d .
O9 O 0.69641(19) 0.51408(16) 0.2935(2) 0.0515(5) Uani 1 1 d .
O10 O 0.84243(18) 0.68287(14) 0.30598(14) 0.0327(3) Uani 1 1 d .
O11 O 1.3566(2) 0.64054(19) 0.4509(2) 0.0602(6) Uani 1 1 d .
O12 O 1.3798(2) 0.4544(2) 0.3868(3) 0.0744(8) Uani 1 1 d .
N1 N 1.0132(3) -0.3460(3) -0.03500(19) 0.0603(8) Uani 1 1 d .
N2 N 1.3124(2) 0.5288(2) 0.4128(2) 0.0422(5) Uani 1 1 d .
N3 N 0.62811(19) -0.16666(17) 0.14562(15) 0.0268(4) Uani 1 1 d .
N4 N 0.56189(18) 0.01034(16) 0.28405(16) 0.0269(4) Uani 1 1 d .
C1 C 1.1649(2) -0.16241(18) 0.26792(17) 0.0225(4) Uani 1 1 d .
C2 C 1.3001(2) -0.18654(18) 0.30401(17) 0.0221(4) Uani 1 1 d .
H2 H 1.3653 -0.1474 0.3774 0.026 Uiso 1 1 calc R
C3 C 1.3375(2) -0.26892(18) 0.23034(17) 0.0226(4) Uani 1 1 d .
C4 C 1.2429(2) -0.3242(2) 0.11931(19) 0.0294(4) Uani 1 1 d .
H4 H 1.2664 -0.3809 0.0701 0.035 Uiso 1 1 calc R
C5 C 1.1124(2) -0.2926(2) 0.08391(19) 0.0345(5) Uani 1 1 d .
C6 C 1.0709(2) -0.2143(2) 0.15621(19) 0.0307(4) Uani 1 1 d .
H6 H 0.9815 -0.1966 0.1305 0.037 Uiso 1 1 calc R
C7 C 1.1152(2) -0.08883(19) 0.35051(18) 0.0230(4) Uani 1 1 d .
C8 C 1.4798(2) -0.30137(19) 0.27015(18) 0.0241(4) Uani 1 1 d .
C9 C 1.0000(2) 0.31177(18) 0.38686(16) 0.0223(4) Uani 1 1 d .
C10 C 0.8974(2) 0.38228(18) 0.35501(17) 0.0224(4) Uani 1 1 d .
H10 H 0.8049 0.3484 0.3397 0.027 Uiso 1 1 calc R
C11 C 0.9312(2) 0.50223(18) 0.34570(17) 0.0232(4) Uani 1 1 d .
C12 C 1.0682(2) 0.55216(19) 0.36625(18) 0.0263(4) Uani 1 1 d .
H12 H 1.0930 0.6327 0.3612 0.032 Uiso 1 1 calc R
C13 C 1.1676(2) 0.4787(2) 0.39464(19) 0.0284(4) Uani 1 1 d .
C14 C 1.1374(2) 0.36051(19) 0.40644(18) 0.0267(4) Uani 1 1 d .
H14 H 1.2072 0.3146 0.4270 0.032 Uiso 1 1 calc R
C15 C 0.9592(2) 0.18556(18) 0.40140(17) 0.0245(4) Uani 1 1 d .
C16 C 0.8170(2) 0.57504(19) 0.31244(18) 0.0275(4) Uani 1 1 d .
C17 C 0.6575(3) -0.2542(2) 0.0774(2) 0.0357(5) Uani 1 1 d .
H17 H 0.7380 -0.2851 0.1085 0.043 Uiso 1 1 calc R
C18 C 0.5746(3) -0.3025(3) -0.0380(2) 0.0487(7) Uani 1 1 d .
H18 H 0.5998 -0.3635 -0.0825 0.058 Uiso 1 1 calc R
C19 C 0.4553(3) -0.2583(3) -0.0847(2) 0.0504(7) Uani 1 1 d .
H19 H 0.3988 -0.2888 -0.1617 0.061 Uiso 1 1 calc R
C20 C 0.4191(3) -0.1675(3) -0.0164(2) 0.0379(5) Uani 1 1 d .
C21 C 0.2960(3) -0.1161(3) -0.0594(2) 0.0493(7) Uani 1 1 d .
H21 H 0.2376 -0.1437 -0.1361 0.059 Uiso 1 1 calc R
C22 C 0.2639(3) -0.0298(3) 0.0085(3) 0.0493(7) Uani 1 1 d .
H22 H 0.1830 0.0008 -0.0217 0.059 Uiso 1 1 calc R
C23 C 0.3514(2) 0.0168(2) 0.1269(2) 0.0379(5) Uani 1 1 d .
C24 C 0.3239(3) 0.1097(3) 0.2014(3) 0.0488(7) Uani 1 1 d .
H24 H 0.2442 0.1430 0.1747 0.059 Uiso 1 1 calc R
C25 C 0.4135(3) 0.1510(3) 0.3124(3) 0.0497(7) Uani 1 1 d .
H25 H 0.3966 0.2132 0.3621 0.060 Uiso 1 1 calc R
C26 C 0.5316(3) 0.0982(2) 0.3504(2) 0.0386(5) Uani 1 1 d .
H26 H 0.5922 0.1266 0.4265 0.046 Uiso 1 1 calc R
C27 C 0.4744(2) -0.0296(2) 0.17286(19) 0.0272(4) Uani 1 1 d .
C28 C 0.5090(2) -0.1233(2) 0.09969(18) 0.0269(4) Uani 1 1 d .
H9 H 0.6128 0.5554 0.2607 0.032 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'
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 La O1 83.01(7) 2_756 .
O7 La O3 95.28(7) 2_756 1_455
O1 La O3 143.76(5) . 1_455
O7 La O2 71.60(6) 2_756 2_756
O1 La O2 124.75(6) . 2_756
O3 La O2 88.05(7) 1_455 2_756
O7 La O8 121.60(7) 2_756 .
O1 La O8 73.63(6) . .
O3 La O8 133.65(5) 1_455 .
O2 La O8 79.38(6) 2_756 .
O7 La O10 67.79(6) 2_756 1_545
O1 La O10 67.79(6) . 1_545
O3 La O10 78.03(6) 1_455 1_545
O2 La O10 135.32(6) 2_756 1_545
O8 La O10 138.82(6) . 1_545
O7 La N3 144.35(6) 2_756 .
O1 La N3 85.30(6) . .
O3 La N3 75.16(6) 1_455 .
O2 La N3 140.28(6) 2_756 .
O8 La N3 86.63(7) . .
O10 La N3 76.60(6) 1_545 .
O7 La N4 148.67(6) 2_756 .
O1 La N4 125.31(6) . .
O3 La N4 70.13(5) 1_455 .
O2 La N4 80.09(6) 2_756 .
O8 La N4 63.83(6) . .
O10 La N4 131.31(6) 1_545 .
N3 La N4 60.44(6) . .
C7 O1 La 138.65(14) . .
C7 O2 La 137.08(14) . 2_756
C8 O3 La 131.51(14) . 1_655
C15 O7 La 172.62(16) . 2_756
C15 O8 La 113.39(13) . .
C16 O9 H9 116.2 . .
C16 O10 La 141.43(15) . 1_565
O6 N1 O5 123.7(3) . .
O6 N1 C5 118.2(2) . .
O5 N1 C5 118.1(2) . .
O11 N2 O12 124.4(2) . .
O11 N2 C13 118.1(2) . .
O12 N2 C13 117.5(2) . .
C17 N3 C28 117.7(2) . .
C17 N3 La 120.56(16) . .
C28 N3 La 121.61(14) . .
C26 N4 C27 118.03(19) . .
C26 N4 La 120.73(15) . .
C27 N4 La 121.23(14) . .
C6 C1 C2 119.77(18) . .
C6 C1 C7 119.11(18) . .
C2 C1 C7 120.96(18) . .
C3 C2 C1 120.06(19) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 120.50(18) . .
C4 C3 C8 118.94(18) . .
C2 C3 C8 120.54(19) . .
C5 C4 C3 118.12(19) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C6 C5 C4 122.5(2) . .
C6 C5 N1 118.7(2) . .
C4 C5 N1 118.8(2) . .
C5 C6 C1 118.8(2) . .
C5 C6 H6 120.6 . .
C1 C6 H6 120.6 . .
O1 C7 O2 126.41(19) . .
O1 C7 C1 116.13(19) . .
O2 C7 C1 117.43(18) . .
O3 C8 O4 125.10(19) . .
O3 C8 C3 119.73(18) . .
O4 C8 C3 115.17(19) . .
C14 C9 C10 119.64(18) . .
C14 C9 C15 121.51(18) . .
C10 C9 C15 118.84(18) . .
C11 C10 C9 121.04(19) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C12 C11 C10 119.73(18) . .
C12 C11 C16 121.29(19) . .
C10 C11 C16 118.98(19) . .
C11 C12 C13 118.12(19) . .
C11 C12 H12 120.9 . .
C13 C12 H12 120.9 . .
C14 C13 C12 123.3(2) . .
C14 C13 N2 118.0(2) . .
C12 C13 N2 118.7(2) . .
C13 C14 C9 118.15(19) . .
C13 C14 H14 120.9 . .
C9 C14 H14 120.9 . .
O8 C15 O7 124.0(2) . .
O8 C15 C9 117.83(18) . .
O7 C15 C9 118.2(2) . .
O10 C16 O9 125.4(2) . .
O10 C16 C11 121.4(2) . .
O9 C16 C11 113.22(18) . .
N3 C17 C18 123.7(3) . .
N3 C17 H17 118.1 . .
C18 C17 H17 118.1 . .
C19 C18 C17 118.7(3) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C18 C19 C20 119.7(2) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C28 118.0(2) . .
C19 C20 C21 123.0(2) . .
C28 C20 C21 119.0(3) . .
C22 C21 C20 121.4(2) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 121.4(2) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C24 C23 C27 117.1(2) . .
C24 C23 C22 123.5(2) . .
C27 C23 C22 119.4(3) . .
C25 C24 C23 120.2(2) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 118.6(3) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
N4 C26 C25 123.7(3) . .
N4 C26 H26 118.2 . .
C25 C26 H26 118.2 . .
N4 C27 C23 122.5(2) . .
N4 C27 C28 118.16(18) . .
C23 C27 C28 119.4(2) . .
N3 C28 C20 122.1(2) . .
N3 C28 C27 118.45(19) . .
C20 C28 C27 119.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La O7 2.3942(18) 2_756
La O1 2.4449(15) .
La O3 2.4796(16) 1_455
La O2 2.4897(17) 2_756
La O8 2.5179(16) .
La O10 2.6851(16) 1_545
La N3 2.701(2) .
La N4 2.7231(19) .
O1 C7 1.254(3) .
O2 C7 1.258(3) .
O2 La 2.4897(17) 2_756
O3 C8 1.253(3) .
O3 La 2.4796(16) 1_655
O4 C8 1.259(3) .
O5 N1 1.211(3) .
O6 N1 1.209(4) .
O7 C15 1.250(3) .
O7 La 2.3942(18) 2_756
O8 C15 1.245(3) .
O9 C16 1.275(3) .
O9 H9 1.0292 .
O10 C16 1.231(3) .
O10 La 2.6851(16) 1_565
O11 N2 1.210(3) .
O12 N2 1.222(3) .
N1 C5 1.472(3) .
N2 C13 1.468(3) .
N3 C17 1.328(3) .
N3 C28 1.362(3) .
N4 C26 1.320(3) .
N4 C27 1.355(3) .
C1 C6 1.387(3) .
C1 C2 1.395(3) .
C1 C7 1.506(3) .
C2 C3 1.390(3) .
C2 H2 0.9300 .
C3 C4 1.387(3) .
C3 C8 1.500(3) .
C4 C5 1.384(3) .
C4 H4 0.9300 .
C5 C6 1.380(3) .
C6 H6 0.9300 .
C9 C14 1.388(3) .
C9 C10 1.394(3) .
C9 C15 1.497(3) .
C10 C11 1.389(3) .
C10 H10 0.9300 .
C11 C12 1.384(3) .
C11 C16 1.503(3) .
C12 C13 1.388(3) .
C12 H12 0.9300 .
C13 C14 1.376(3) .
C14 H14 0.9300 .
C17 C18 1.393(4) .
C17 H17 0.9300 .
C18 C19 1.371(5) .
C18 H18 0.9300 .
C19 C20 1.392(4) .
C19 H19 0.9300 .
C20 C28 1.412(3) .
C20 C21 1.440(4) .
C21 C22 1.333(5) .
C21 H21 0.9300 .
C22 C23 1.431(4) .
C22 H22 0.9300 .
C23 C24 1.405(4) .
C23 C27 1.413(3) .
C24 C25 1.359(5) .
C24 H24 0.9300 .
C25 C26 1.399(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.442(3) .
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
O9 H9 O4 1.03 1.40 2.424(2) 172.7 1_465
O9 H9 O3 1.03 2.60 3.313(2) 126.2 1_465
C18 H18 O4 0.93 2.65 3.434(3) 142.4 2_745
C21 H21 O8 0.93 2.58 3.429(3) 151.3 2_655
C19 H19 O9 0.93 2.59 3.280(4) 131.7 2_655
C26 H26 O11 0.93 2.64 3.248(4) 123.6 2_766
C25 H25 O12 0.93 2.68 3.421(4) 137.2 1_455
