#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503707.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_4503707
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 N4 O12 Sm'
_chemical_formula_weight         749.79
_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                102.42(3)
_cell_angle_beta                 112.32(3)
_cell_angle_gamma                96.10(3)
_cell_formula_units_Z            2
_cell_length_a                   10.416(2)
_cell_length_b                   11.110(2)
_cell_length_c                   13.181(3)
_cell_measurement_reflns_used    6825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.16
_cell_volume                     1347.9(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.02229
_diffrn_reflns_av_sigmaI/netI    0.0205
_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            6126
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Higashi (1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.683
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0185
_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)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                5679
_reflns_number_total             6126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800310j-file003.cif
_cod_data_source_block           5
_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        1347.9(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4503707
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
Sm Sm 0.789787(10) -0.089029(10) 0.368802(9) 0.01565(5) Uani 1 1 d .
O1 O 1.0648(2) 0.15185(18) 0.48032(16) 0.0350(5) Uani 1 1 d .
O2 O 0.84604(19) 0.12006(17) 0.34817(18) 0.0324(4) Uani 1 1 d .
O3 O 0.6948(2) 0.51338(19) 0.2986(2) 0.0455(6) Uani 1 1 d .
O4 O 0.8399(2) 0.68012(17) 0.30478(17) 0.0323(4) Uani 1 1 d .
O5 O 1.3584(2) 0.6403(2) 0.4447(2) 0.0539(7) Uani 1 1 d .
O6 O 1.3817(3) 0.4525(3) 0.3827(3) 0.0701(9) Uani 1 1 d .
O7 O 1.01531(18) 0.08441(17) 0.68057(16) 0.0267(4) Uani 1 1 d .
O8 O 0.7965(2) 0.04455(19) 0.54101(15) 0.0311(4) Uani 1 1 d .
O9 O 0.41525(17) 0.22060(16) 0.64491(15) 0.0247(4) Uani 1 1 d .
O10 O 0.5137(2) 0.39996(18) 0.78492(19) 0.0383(5) Uani 1 1 d .
O11 O 0.9638(3) 0.4207(4) 1.0938(2) 0.0910(13) Uani 1 1 d .
O12 O 1.1027(3) 0.3043(5) 1.0662(2) 0.1103(17) Uani 1 1 d .
N2 N 0.9929(3) 0.3406(3) 1.0340(2) 0.0564(9) Uani 1 1 d .
N1 N 1.3139(3) 0.5271(2) 0.4081(2) 0.0384(6) Uani 1 1 d .
N3 N 0.6350(2) -0.1670(2) 0.14965(17) 0.0246(4) Uani 1 1 d .
N4 N 0.5691(2) 0.0127(2) 0.28705(18) 0.0248(4) Uani 1 1 d .
C1 C 1.0041(3) 0.3099(2) 0.3878(2) 0.0214(4) Uani 1 1 d .
C2 C 0.8989(2) 0.3795(2) 0.3561(2) 0.0212(5) Uani 1 1 d .
H2 H 0.8063 0.3452 0.3421 0.025 Uiso 1 1 calc R
C3 C 0.9308(3) 0.4993(2) 0.3453(2) 0.0220(5) Uani 1 1 d .
C4 C 1.0677(3) 0.5499(2) 0.3638(2) 0.0255(5) Uani 1 1 d .
H4 H 1.0908 0.6303 0.3574 0.031 Uiso 1 1 calc R
C5 C 1.1698(3) 0.4772(2) 0.3920(2) 0.0263(5) Uani 1 1 d .
C6 C 1.1417(3) 0.3591(2) 0.4059(2) 0.0249(5) Uani 1 1 d .
H6A H 1.2129 0.3137 0.4267 0.030 Uiso 1 1 calc R
C7 C 0.9686(3) 0.1841(2) 0.4065(2) 0.0222(5) Uani 1 1 d .
C8 C 0.8161(3) 0.5735(2) 0.3138(2) 0.0257(5) Uani 1 1 d .
C9 C 0.8360(2) 0.1581(2) 0.7272(2) 0.0206(4) Uani 1 1 d .
C10 C 0.6991(2) 0.1804(2) 0.6924(2) 0.0206(4) Uani 1 1 d .
H10 H 0.6321 0.1404 0.6185 0.025 Uiso 1 1 calc R
C11 C 0.6616(2) 0.2621(2) 0.7671(2) 0.0205(4) Uani 1 1 d .
C12 C 0.7597(3) 0.3180(3) 0.8796(2) 0.0278(5) Uani 1 1 d .
H12A H 0.7371 0.3751 0.9299 0.033 Uiso 1 1 calc R
C13 C 0.8911(3) 0.2862(3) 0.9141(2) 0.0322(6) Uani 1 1 d .
C14 C 0.9325(3) 0.2093(3) 0.8406(2) 0.0294(5) Uani 1 1 d .
H14 H 1.0229 0.1918 0.8661 0.035 Uiso 1 1 calc R
C15 C 0.8860(3) 0.0888(2) 0.6429(2) 0.0215(5) Uani 1 1 d .
C16 C 0.5188(2) 0.2960(2) 0.7286(2) 0.0227(5) Uani 1 1 d .
C17 C 0.6638(3) -0.2557(3) 0.0813(2) 0.0334(6) Uani 1 1 d .
H17 H 0.7452 -0.2864 0.1132 0.040 Uiso 1 1 calc R
C18 C 0.5803(4) -0.3055(3) -0.0347(3) 0.0447(7) Uani 1 1 d .
H18 H 0.6055 -0.3675 -0.0789 0.054 Uiso 1 1 calc R
C19 C 0.4591(4) -0.2611(3) -0.0830(3) 0.0467(8) Uani 1 1 d .
H19 H 0.4017 -0.2926 -0.1607 0.056 Uiso 1 1 calc R
C20 C 0.4231(3) -0.1695(3) -0.0155(2) 0.0348(6) Uani 1 1 d .
C21 C 0.2983(3) -0.1172(4) -0.0592(3) 0.0458(8) Uani 1 1 d .
H21 H 0.2388 -0.1451 -0.1366 0.055 Uiso 1 1 calc R
C22 C 0.2668(3) -0.0305(4) 0.0086(3) 0.0450(8) Uani 1 1 d .
H22 H 0.1847 -0.0003 -0.0224 0.054 Uiso 1 1 calc R
C23 C 0.3552(3) 0.0180(3) 0.1278(3) 0.0340(6) Uani 1 1 d .
C24 C 0.3276(3) 0.1111(3) 0.2013(3) 0.0453(8) Uani 1 1 d .
H24 H 0.2466 0.1439 0.1738 0.054 Uiso 1 1 calc R
C25 C 0.4200(4) 0.1547(3) 0.3145(3) 0.0463(8) Uani 1 1 d .
H25 H 0.4034 0.2177 0.3642 0.056 Uiso 1 1 calc R
C26 C 0.5392(3) 0.1022(3) 0.3531(3) 0.0352(6) Uani 1 1 d .
H26 H 0.6012 0.1319 0.4299 0.042 Uiso 1 1 calc R
C27 C 0.4799(3) -0.0288(2) 0.1746(2) 0.0249(5) Uani 1 1 d .
C28 C 0.5148(3) -0.1232(2) 0.1024(2) 0.0253(5) Uani 1 1 d .
H100 H 0.4314 0.4267 0.7564 0.030 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'
Sm Sm -0.1638 3.4418 '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 Sm O7 83.55(8) 2_756 2_756
O1 Sm O9 91.90(8) 2_756 2_656
O7 Sm O9 144.45(6) 2_756 2_656
O1 Sm O8 72.06(7) 2_756 .
O7 Sm O8 123.61(7) 2_756 .
O9 Sm O8 87.63(8) 2_656 .
O1 Sm O2 121.60(8) 2_756 .
O7 Sm O2 73.11(7) 2_756 .
O9 Sm O2 135.89(6) 2_656 .
O8 Sm O2 77.99(8) . .
O1 Sm N3 142.54(7) 2_756 .
O7 Sm N3 85.35(7) 2_756 .
O9 Sm N3 77.05(7) 2_656 .
O8 Sm N3 141.31(7) . .
O2 Sm N3 88.65(8) . .
O1 Sm N4 146.84(8) 2_756 .
O7 Sm N4 126.76(7) 2_756 .
O9 Sm N4 71.12(7) 2_656 .
O8 Sm N4 78.79(7) . .
O2 Sm N4 65.28(7) . .
N3 Sm N4 62.70(7) . .
O1 Sm O4 67.00(7) 2_756 1_545
O7 Sm O4 67.20(7) 2_756 1_545
O9 Sm O4 78.53(7) 2_656 1_545
O8 Sm O4 136.03(7) . 1_545
O2 Sm O4 138.15(7) . 1_545
N3 Sm O4 75.70(7) . 1_545
N4 Sm O4 132.57(7) . 1_545
C7 O1 Sm 168.8(2) . 2_756
C7 O2 Sm 118.61(15) . .
C8 O4 Sm 140.76(19) . 1_565
C15 O7 Sm 142.58(17) . 2_756
C15 O8 Sm 136.30(16) . .
C16 O9 Sm 132.40(17) . 2_656
C16 O10 H100 116.0 . .
O11 N2 O12 123.5(3) . .
O11 N2 C13 118.4(3) . .
O12 N2 C13 118.1(3) . .
O6 N1 O5 123.9(3) . .
O6 N1 C5 117.9(3) . .
O5 N1 C5 118.3(3) . .
C17 N3 C28 117.5(2) . .
C17 N3 Sm 121.96(18) . .
C28 N3 Sm 120.38(16) . .
C26 N4 C27 118.1(2) . .
C26 N4 Sm 121.87(17) . .
C27 N4 Sm 120.06(16) . .
C6 C1 C2 119.9(2) . .
C6 C1 C7 120.5(2) . .
C2 C1 C7 119.5(2) . .
C3 C2 C1 120.7(2) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 120.0(2) . .
C4 C3 C8 120.4(2) . .
C2 C3 C8 119.6(2) . .
C3 C4 C5 118.2(2) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
C6 C5 C4 123.0(2) . .
C6 C5 N1 118.0(2) . .
C4 C5 N1 119.1(2) . .
C5 C6 C1 118.2(2) . .
C5 C6 H6A 120.9 . .
C1 C6 H6A 120.9 . .
O2 C7 O1 124.8(2) . .
O2 C7 C1 118.0(2) . .
O1 C7 C1 117.2(2) . .
O4 C8 O3 125.3(2) . .
O4 C8 C3 121.8(2) . .
O3 C8 C3 112.9(2) . .
C10 C9 C14 119.6(2) . .
C10 C9 C15 121.2(2) . .
C14 C9 C15 118.9(2) . .
C11 C10 C9 120.5(2) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 120.0(2) . .
C10 C11 C16 121.3(2) . .
C12 C11 C16 118.6(2) . .
C13 C12 C11 118.1(2) . .
C13 C12 H12A 121.0 . .
C11 C12 H12A 121.0 . .
C14 C13 C12 122.9(2) . .
C14 C13 N2 118.8(2) . .
C12 C13 N2 118.3(2) . .
C13 C14 C9 118.6(2) . .
C13 C14 H14 120.7 . .
C9 C14 H14 120.7 . .
O7 C15 O8 126.1(2) . .
O7 C15 C9 116.5(2) . .
O8 C15 C9 117.4(2) . .
O10 C16 O9 125.3(2) . .
O10 C16 C11 115.2(2) . .
O9 C16 C11 119.5(2) . .
N3 C17 C18 124.2(3) . .
N3 C17 H17 117.9 . .
C18 C17 H17 117.9 . .
C17 C18 C19 118.5(3) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
C20 C19 C18 119.7(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C28 118.1(3) . .
C19 C20 C21 123.4(3) . .
C28 C20 C21 118.4(3) . .
C22 C21 C20 121.6(3) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C21 C22 C23 121.9(3) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C24 C23 C27 117.6(3) . .
C24 C23 C22 123.7(3) . .
C27 C23 C22 118.8(3) . .
C25 C24 C23 120.0(3) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 118.5(3) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
N4 C26 C25 123.8(3) . .
N4 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
N4 C27 C23 122.1(3) . .
N4 C27 C28 118.0(2) . .
C23 C27 C28 119.9(2) . .
N3 C28 C20 121.9(3) . .
N3 C28 C27 118.7(2) . .
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
Sm O1 2.296(2) 2_756
Sm O7 2.3543(18) 2_756
Sm O9 2.3792(18) 2_656
Sm O8 2.402(2) .
Sm O2 2.4325(18) .
Sm N3 2.604(2) .
Sm N4 2.631(2) .
Sm O4 2.693(2) 1_545
O1 C7 1.252(3) .
O1 Sm 2.296(2) 2_756
O2 C7 1.246(3) .
O3 C8 1.286(3) .
O4 C8 1.224(3) .
O4 Sm 2.6926(19) 1_565
O5 N1 1.214(3) .
O6 N1 1.217(4) .
O7 C15 1.257(3) .
O7 Sm 2.3543(18) 2_756
O8 C15 1.258(3) .
O9 C16 1.260(3) .
O9 Sm 2.3792(18) 2_656
O10 C16 1.251(3) .
O10 H100 0.9061 .
O11 N2 1.201(4) .
O12 N2 1.206(4) .
N2 C13 1.472(4) .
N1 C5 1.462(3) .
N3 C17 1.326(4) .
N3 C28 1.363(3) .
N4 C26 1.320(3) .
N4 C27 1.357(3) .
C1 C6 1.388(3) .
C1 C2 1.394(3) .
C1 C7 1.502(3) .
C2 C3 1.388(3) .
C2 H2 0.9300 .
C3 C4 1.384(4) .
C3 C8 1.504(3) .
C4 C5 1.390(3) .
C4 H4 0.9300 .
C5 C6 1.379(3) .
C6 H6A 0.9300 .
C9 C10 1.390(3) .
C9 C14 1.393(3) .
C9 C15 1.501(3) .
C10 C11 1.389(3) .
C10 H10 0.9300 .
C11 C12 1.395(3) .
C11 C16 1.496(3) .
C12 C13 1.381(4) .
C12 H12A 0.9300 .
C13 C14 1.376(4) .
C14 H14 0.9300 .
C17 C18 1.388(4) .
C17 H17 0.9300 .
C18 C19 1.378(5) .
C18 H18 0.9300 .
C19 C20 1.383(5) .
C19 H19 0.9300 .
C20 C28 1.420(3) .
C20 C21 1.448(4) .
C21 C22 1.323(5) .
C21 H21 0.9300 .
C22 C23 1.428(4) .
C22 H22 0.9300 .
C23 C24 1.390(5) .
C23 C27 1.419(3) .
C24 C25 1.374(5) .
C24 H24 0.9300 .
C25 C26 1.393(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.433(4) .
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
O10 H100 O3 0.91 1.54 2.437(3) 170.6 2_666
C19 H19 O3 0.93 2.55 3.265(4) 134.0 2_655
C25 H25 O6 0.93 2.61 3.345(4) 136.5 1_455
C10 H10 O5 0.93 2.74 2.928(3) 92.0 2_766
C26 H26 O5 0.93 2.60 3.216(4) 124.1 2_766
C18 H18 O10 0.93 2.64 3.429(4) 142.6 1_544
C24 H24 O12 0.93 2.73 3.578(5) 151.5 1_454
