#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:30:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180397 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/66/7206620.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_7206620
loop_
_publ_author_name
'Fang, Shao-Ming'
'Hu, Min'
'Jia, Li-Ran'
'Wang, Cong'
'Zhang, Qiang'
'Ma, Song-Tao'
'Du, Miao'
'Liu, Chun-Sen'
_publ_section_title
;
 Highly-thermostable lanthanide--organic coordination frameworks with
 N-protonated 2,6-dihydroxypyridine-4-carboxylate exhibiting unusual 3-D
 mixed-connected network topology
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6555
_journal_paper_doi               10.1039/c1ce05465a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C18 H9 N3 O12 Sm2'
_chemical_formula_weight         760.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 108.791(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5238(2)
_cell_length_b                   7.6246(2)
_cell_length_c                   19.2614(7)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3120
_cell_measurement_theta_min      3.1168
_cell_volume                     907.02(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    2.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1591
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0368P)²+0.5270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                1421
_reflns_number_total             1591
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05465a.txt
_cod_data_source_block           4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'NONE' 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_sg_symbol_H-M      P2/c
_cod_database_code               7206620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Sm1 Sm 0.34220(4) -0.40329(3) -0.103309(13) 0.01384(12) Uani 1 1 d .
C1 C 0.2950(8) -0.2588(7) 0.0532(3) 0.0166(11) Uani 1 1 d .
C2 C 0.0105(8) -0.2649(7) 0.1086(3) 0.0170(11) Uani 1 1 d .
C3 C 0.0115(9) -0.0808(7) 0.1104(3) 0.0184(11) Uani 1 1 d .
H3A H -0.0820 -0.0198 0.1293 0.022 Uiso 1 1 calc R
C4 C 0.2982(8) -0.0798(7) 0.0556(3) 0.0180(11) Uani 1 1 d .
H4A H 0.3954 -0.0172 0.0389 0.022 Uiso 1 1 calc R
C5 C 0.1545(7) 0.0077(7) 0.0833(3) 0.0154(10) Uani 1 1 d .
C6 C 0.1488(8) 0.2061(7) 0.0844(3) 0.0167(11) Uani 1 1 d .
C7 C 0.3792(9) -0.0681(7) -0.2132(3) 0.0196(12) Uani 1 1 d .
C8 C 0.3751(9) 0.1145(7) -0.2153(3) 0.0196(12) Uani 1 1 d .
H8A H 0.2894 0.1768 -0.1936 0.024 Uiso 1 1 calc R
C9 C 0.5000 0.2018(10) -0.2500 0.0163(15) Uani 1 2 d S
C10 C 0.5000 -0.5980(10) -0.2500 0.0191(16) Uani 1 2 d S
N1 N 0.1505(7) -0.3438(6) 0.0796(2) 0.0170(9) Uani 1 1 d .
H1A H 0.1485 -0.4565 0.0777 0.020 Uiso 1 1 d R
N2 N 0.5000 -0.1496(8) -0.2500 0.0190(14) Uani 1 2 d SU
H2A H 0.5000 -0.2624 -0.2500 0.023 Uiso 1 2 d SR
O1 O 0.4162(5) -0.3610(5) 0.02668(19) 0.0183(8) Uani 1 1 d .
O2 O -0.1160(6) -0.3613(5) 0.1308(2) 0.0242(9) Uani 1 1 d .
O3 O -0.0112(6) 0.2813(5) 0.09383(19) 0.0228(8) Uani 1 1 d .
O4 O 0.3037(6) 0.2868(5) 0.0736(2) 0.0244(8) Uani 1 1 d .
O5 O 0.2831(6) -0.1642(5) -0.1786(2) 0.0249(9) Uani 1 1 d .
O6 O 0.4453(6) -0.5215(5) -0.20141(18) 0.0230(8) 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'
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
O2 Sm1 O5 121.17(14) 3_545 .
O2 Sm1 O4 149.52(13) 3_545 3_655
O5 Sm1 O4 78.80(13) . 3_655
O2 Sm1 O6 81.04(13) 3_545 .
O5 Sm1 O6 80.26(13) . .
O4 Sm1 O6 80.23(13) 3_655 .
O2 Sm1 O3 78.02(13) 3_545 3
O5 Sm1 O3 76.60(13) . 3
O4 Sm1 O3 131.68(13) 3_655 3
O6 Sm1 O3 134.09(12) . 3
O2 Sm1 O1 104.19(12) 3_545 .
O5 Sm1 O1 119.25(13) . .
O4 Sm1 O1 81.11(12) 3_655 .
O6 Sm1 O1 149.49(12) . .
O3 Sm1 O1 75.81(12) 3 .
O2 Sm1 O1 79.10(13) 3_545 3_645
O5 Sm1 O1 152.13(12) . 3_645
O4 Sm1 O1 75.49(12) 3_655 3_645
O6 Sm1 O1 84.94(12) . 3_645
O3 Sm1 O1 129.41(12) 3 3_645
O1 Sm1 O1 67.08(13) . 3_645
O1 C1 C4 126.7(5) . .
O1 C1 N1 115.6(4) . .
C4 C1 N1 117.7(4) . .
O2 C2 N1 118.5(5) . .
O2 C2 C3 124.4(5) . .
N1 C2 C3 117.1(5) . .
C5 C3 C2 118.5(5) . .
C5 C3 H3A 120.7 . .
C2 C3 H3A 120.7 . .
C1 C4 C5 119.2(5) . .
C1 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C3 C5 C4 122.1(5) . .
C3 C5 C6 117.4(4) . .
C4 C5 C6 120.5(4) . .
O3 C6 O4 123.5(5) . .
O3 C6 C5 118.9(4) . .
O4 C6 C5 117.6(4) . .
O5 C7 N2 118.0(5) . .
O5 C7 C8 125.3(5) . .
N2 C7 C8 116.6(5) . .
C9 C8 C7 119.2(5) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
C8 C9 C8 122.3(7) 2_654 .
C8 C9 C10 118.8(4) 2_654 1_565
C8 C9 C10 118.8(4) . 1_565
O6 C10 O6 124.3(7) . 2_654
O6 C10 C9 117.9(3) . 1_545
O6 C10 C9 117.9(3) 2_654 1_545
C2 N1 C1 125.4(4) . .
C2 N1 H1A 117.3 . .
C1 N1 H1A 117.3 . .
C7 N2 C7 126.0(7) . 2_654
C7 N2 H2A 117.0 . .
C7 N2 H2A 117.0 2_654 .
C1 O1 Sm1 122.2(3) . .
C1 O1 Sm1 122.1(3) . 3_645
Sm1 O1 Sm1 112.92(13) . 3_645
C2 O2 Sm1 144.7(3) . 3_545
C6 O3 Sm1 174.0(3) . 3
C6 O4 Sm1 156.7(3) . 3_655
C7 O5 Sm1 140.9(3) . .
C10 O6 Sm1 174.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.275(4) 3_545
Sm1 O5 2.284(4) .
Sm1 O4 2.367(3) 3_655
Sm1 O6 2.378(3) .
Sm1 O3 2.411(3) 3
Sm1 O1 2.414(3) .
Sm1 O1 2.528(3) 3_645
C1 O1 1.324(6) .
C1 C4 1.366(7) .
C1 N1 1.371(6) .
C2 O2 1.278(6) .
C2 N1 1.354(7) .
C2 C3 1.404(7) .
C3 C5 1.382(7) .
C3 H3A 0.9300 .
C4 C5 1.390(7) .
C4 H4A 0.9300 .
C5 C6 1.513(8) .
C6 O3 1.255(6) .
C6 O4 1.256(6) .
C7 O5 1.281(6) .
C7 N2 1.367(6) .
C7 C8 1.393(7) .
C8 C9 1.380(6) .
C8 H8A 0.9300 .
C9 C8 1.380(6) 2_654
C9 C10 1.526(10) 1_565
C10 O6 1.248(5) .
C10 O6 1.248(5) 2_654
C10 C9 1.526(10) 1_545
N1 H1A 0.8599 .
N2 C7 1.367(6) 2_654
N2 H2A 0.8600 .
O1 Sm1 2.528(3) 3_645
O2 Sm1 2.275(4) 3_545
O3 Sm1 2.411(3) 3
O4 Sm1 2.367(3) 3_655
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
O2 C2 C3 C5 -178.9(5) . .
N1 C2 C3 C5 -0.5(7) . .
O1 C1 C4 C5 178.0(5) . .
N1 C1 C4 C5 -1.0(7) . .
C2 C3 C5 C4 -0.9(8) . .
C2 C3 C5 C6 178.7(4) . .
C1 C4 C5 C3 1.7(8) . .
C1 C4 C5 C6 -177.9(4) . .
C3 C5 C6 O3 -15.5(6) . .
C4 C5 C6 O3 164.1(5) . .
C3 C5 C6 O4 166.5(5) . .
C4 C5 C6 O4 -14.0(6) . .
O5 C7 C8 C9 174.9(4) . .
N2 C7 C8 C9 -3.6(7) . .
C7 C8 C9 C8 1.9(4) . 2_654
C7 C8 C9 C10 -178.1(4) . 1_565
O2 C2 N1 C1 179.7(5) . .
C3 C2 N1 C1 1.2(7) . .
O1 C1 N1 C2 -179.5(4) . .
C4 C1 N1 C2 -0.4(7) . .
O5 C7 N2 C7 -176.8(5) . 2_654
C8 C7 N2 C7 1.8(3) . 2_654
C4 C1 O1 Sm1 -76.9(6) . .
N1 C1 O1 Sm1 102.1(4) . .
C4 C1 O1 Sm1 123.3(5) . 3_645
N1 C1 O1 Sm1 -57.7(5) . 3_645
O2 Sm1 O1 C1 -90.0(4) 3_545 .
O5 Sm1 O1 C1 48.9(4) . .
O4 Sm1 O1 C1 120.6(4) 3_655 .
O6 Sm1 O1 C1 173.5(3) . .
O3 Sm1 O1 C1 -16.6(3) 3 .
O1 Sm1 O1 C1 -161.5(4) 3_645 .
O2 Sm1 O1 Sm1 71.42(16) 3_545 3_645
O5 Sm1 O1 Sm1 -149.68(14) . 3_645
O4 Sm1 O1 Sm1 -77.92(15) 3_655 3_645
O6 Sm1 O1 Sm1 -25.0(3) . 3_645
O3 Sm1 O1 Sm1 144.88(17) 3 3_645
O1 Sm1 O1 Sm1 0.0 3_645 3_645
N1 C2 O2 Sm1 -44.5(8) . 3_545
C3 C2 O2 Sm1 133.9(5) . 3_545
O3 C6 O4 Sm1 104.0(9) . 3_655
C5 C6 O4 Sm1 -78.0(10) . 3_655
N2 C7 O5 Sm1 43.3(8) . .
C8 C7 O5 Sm1 -135.2(5) . .
O2 Sm1 O5 C7 -126.0(5) 3_545 .
O4 Sm1 O5 C7 29.1(6) 3_655 .
O6 Sm1 O5 C7 -52.8(6) . .
O3 Sm1 O5 C7 167.2(6) 3 .
O1 Sm1 O5 C7 102.2(6) . .
O1 Sm1 O5 C7 6.2(7) 3_645 .
