#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018710.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_7018710
loop_
_publ_author_name
'Su, Shengqun'
'Wang, Song'
'Song, Xuezhi'
'Song, Shuyan'
'Qin, Chao'
'Zhu, Min'
'Hao, Zhaomin'
'Zhao, Shuna'
'Zhang, Hongjie'
_publ_section_title
;
 Syntheses, structures, photoluminescence, and magnetic properties of
 (3,6)- and 4-connected lanthanide metal-organic frameworks with a
 semirigid tricarboxylate ligand.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4772
_journal_page_last               4779
_journal_paper_doi               10.1039/c2dt12346k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C21 H20.50 Ce N3 O11.25'
_chemical_formula_sum            'C21 H20.5 Ce N3 O11.25'
_chemical_formula_weight         635.02
_chemical_melting_point          ?
_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                 123.982(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.659(7)
_cell_length_b                   15.770(4)
_cell_length_c                   16.214(9)
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      1.66
_cell_volume                     5016(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13671
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.7789
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.850
_refine_diff_density_min         -2.526
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0450
_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)+(0.0603P)²+37.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                4236
_reflns_number_total             4999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12346k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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 
;
_cod_original_cell_volume        5017(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C21 H20.50 Ce N3 O11.25'
_cod_database_code               7018710
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
Ce1 Ce 0.189165(13) 0.830063(17) 0.378502(19) 0.01449(11) Uani 1 1 d .
C1 C 0.4025(3) 0.7790(3) 0.4698(4) 0.0185(10) Uani 1 1 d .
C2 C 0.4548(3) 0.7424(3) 0.5588(4) 0.0197(11) Uani 1 1 d .
H2A H 0.4455 0.7196 0.6043 0.024 Uiso 1 1 calc R
C3 C 0.5212(3) 0.7393(3) 0.5806(4) 0.0186(10) Uani 1 1 d .
C4 C 0.5346(3) 0.7731(3) 0.5140(4) 0.0179(10) Uani 1 1 d .
H4A H 0.5792 0.7701 0.5277 0.022 Uiso 1 1 calc R
C5 C 0.4825(3) 0.8109(3) 0.4280(4) 0.0227(11) Uani 1 1 d .
C6 C 0.4169(3) 0.8142(4) 0.4050(4) 0.0226(11) Uani 1 1 d .
H6A H 0.3818 0.8405 0.3451 0.027 Uiso 1 1 calc R
C7 C 0.4562(3) 0.9060(4) 0.3005(4) 0.0242(12) Uani 1 1 d .
C8 C 0.4026(3) 0.8893(3) 0.2036(4) 0.0222(11) Uani 1 1 d .
C9 C 0.3613(3) 0.9545(3) 0.1427(4) 0.0223(11) Uani 1 1 d .
H9A H 0.3250 0.9427 0.0760 0.027 Uiso 1 1 calc R
C10 C 0.3723(3) 1.0365(3) 0.1780(4) 0.0212(11) Uani 1 1 d .
C11 C 0.4268(3) 1.0531(4) 0.2742(4) 0.0292(13) Uani 1 1 d .
H11A H 0.4352 1.1096 0.2988 0.035 Uiso 1 1 calc R
C12 C 0.4686(3) 0.9889(4) 0.3343(4) 0.0288(13) Uani 1 1 d .
H12A H 0.5065 1.0014 0.3997 0.035 Uiso 1 1 calc R
C13 C 0.3305(3) 0.7810(3) 0.4395(4) 0.0194(11) Uani 1 1 d .
C14 C 0.5779(3) 0.7012(3) 0.6765(4) 0.0190(10) Uani 1 1 d .
C15 C 0.3239(3) 1.1068(3) 0.1137(4) 0.0224(11) Uani 1 1 d .
C16 C 0.2178(5) 1.0332(6) 0.3304(7) 0.0698(11) Uani 1 1 d .
H16 H 0.2394 1.0442 0.3994 0.084 Uiso 1 1 calc R
C17 C 0.2583(5) 1.1723(5) 0.3216(7) 0.0698(11) Uani 1 1 d .
H17A H 0.2822 1.1735 0.3941 0.105 Uiso 1 1 calc R
H17B H 0.2226 1.2158 0.2921 0.105 Uiso 1 1 calc R
H17C H 0.2908 1.1835 0.3035 0.105 Uiso 1 1 calc R
C18 C 0.1894(5) 1.0844(6) 0.1781(6) 0.0698(11) Uani 1 1 d .
H18A H 0.1690 1.0279 0.1567 0.105 Uiso 1 1 calc R
H18B H 0.2199 1.0943 0.1560 0.105 Uiso 1 1 calc R
H18C H 0.1534 1.1274 0.1489 0.105 Uiso 1 1 calc R
C19 C 0.0715(4) 0.9580(4) 0.3893(6) 0.0460(7) Uani 1 1 d .
H19A H 0.0338 0.9237 0.3433 0.055 Uiso 1 1 calc R
C20 C 0.1130(4) 1.0890(4) 0.4790(6) 0.0460(7) Uani 1 1 d .
H20A H 0.1570 1.0623 0.5028 0.069 Uiso 1 1 calc R
H20B H 0.1104 1.1024 0.5358 0.069 Uiso 1 1 calc R
H20C H 0.1086 1.1413 0.4432 0.069 Uiso 1 1 calc R
C21 C -0.0110(4) 1.0600(5) 0.3714(6) 0.0460(7) Uani 1 1 d .
H21A H -0.0429 1.0154 0.3288 0.069 Uiso 1 1 calc R
H21B H -0.0201 1.1115 0.3319 0.069 Uiso 1 1 calc R
H21C H -0.0169 1.0722 0.4254 0.069 Uiso 1 1 calc R
N1 N 0.3865(3) 0.8036(3) 0.1615(4) 0.0335(12) Uani 1 1 d .
N2 N 0.2277(4) 1.0897(5) 0.2847(5) 0.0698(11) Uani 1 1 d .
N3 N 0.0588(3) 1.0318(4) 0.4133(5) 0.0460(7) Uani 1 1 d .
O1 O 0.2882(2) 0.8227(3) 0.3634(3) 0.0296(9) Uani 1 1 d .
O2 O 0.31293(19) 0.7415(2) 0.4894(3) 0.0226(8) Uani 1 1 d .
O3 O 0.5657(2) 0.6747(2) 0.7386(3) 0.0260(9) Uani 1 1 d .
O4 O 0.63615(18) 0.6977(3) 0.6929(3) 0.0226(8) Uani 1 1 d .
O5 O 0.4105(3) 0.7431(3) 0.2173(4) 0.0611(16) Uani 1 1 d .
O6 O 0.3495(3) 0.7968(3) 0.0711(4) 0.0502(13) Uani 1 1 d .
O7 O 0.2798(2) 1.0895(2) 0.0252(3) 0.0268(9) Uani 1 1 d .
O8 O 0.3323(2) 1.1767(2) 0.1557(3) 0.0307(10) Uani 1 1 d .
O9 O 0.5000(2) 0.8438(3) 0.3656(3) 0.0309(10) Uani 1 1 d .
O10 O 0.1866(3) 0.9689(4) 0.3032(4) 0.0698(11) Uani 1 1 d .
O11 O 0.1289(3) 0.9307(3) 0.4224(4) 0.0460(7) Uani 1 1 d .
O1W O 0.249(3) 1.347(3) 0.340(4) 0.155(17) Uani 0.25 1 d PU
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'
Ce Ce -0.2486 2.6331 '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 Ce1 O8 69.04(13) 7_566 4_545
O2 Ce1 O7 79.99(13) 7_566 6_576
O8 Ce1 O7 132.43(13) 4_545 6_576
O2 Ce1 O11 75.45(15) 7_566 .
O8 Ce1 O11 127.58(16) 4_545 .
O7 Ce1 O11 74.09(15) 6_576 .
O2 Ce1 O1 123.03(12) 7_566 .
O8 Ce1 O1 91.09(15) 4_545 .
O7 Ce1 O1 76.24(14) 6_576 .
O11 Ce1 O1 141.14(16) . .
O2 Ce1 O10 145.90(17) 7_566 .
O8 Ce1 O10 143.60(16) 4_545 .
O7 Ce1 O10 78.00(16) 6_576 .
O11 Ce1 O10 73.7(2) . .
O1 Ce1 O10 76.09(19) . .
O2 Ce1 O3 101.23(13) 7_566 8_465
O8 Ce1 O3 77.18(14) 4_545 8_465
O7 Ce1 O3 145.89(12) 6_576 8_465
O11 Ce1 O3 73.33(15) . 8_465
O1 Ce1 O3 126.49(13) . 8_465
O10 Ce1 O3 83.43(17) . 8_465
O2 Ce1 O4 135.36(12) 7_566 8_465
O8 Ce1 O4 70.49(13) 4_545 8_465
O7 Ce1 O4 143.51(12) 6_576 8_465
O11 Ce1 O4 117.44(15) . 8_465
O1 Ce1 O4 75.35(12) . 8_465
O10 Ce1 O4 73.32(16) . 8_465
O3 Ce1 O4 51.38(12) 8_465 8_465
O2 Ce1 O2 74.57(12) 7_566 .
O8 Ce1 O2 70.53(13) 4_545 .
O7 Ce1 O2 66.88(12) 6_576 .
O11 Ce1 O2 133.93(14) . .
O1 Ce1 O2 48.51(12) . .
O10 Ce1 O2 118.85(18) . .
O3 Ce1 O2 146.78(12) 8_465 .
O4 Ce1 O2 108.50(11) 8_465 .
O2 Ce1 C14 117.71(14) 7_566 8_465
O8 Ce1 C14 68.51(15) 4_545 8_465
O7 Ce1 C14 158.41(14) 6_576 8_465
O11 Ce1 C14 97.44(16) . 8_465
O1 Ce1 C14 101.09(14) . 8_465
O10 Ce1 C14 80.56(17) . 8_465
O3 Ce1 C14 26.08(13) 8_465 8_465
O4 Ce1 C14 25.76(13) 8_465 8_465
O2 Ce1 C14 127.42(13) . 8_465
O2 Ce1 C13 98.97(13) 7_566 .
O8 Ce1 C13 82.72(15) 4_545 .
O7 Ce1 C13 67.11(14) 6_576 .
O11 Ce1 C13 141.16(15) . .
O1 Ce1 C13 24.10(13) . .
O10 Ce1 C13 96.07(19) . .
O3 Ce1 C13 143.99(13) 8_465 .
O4 Ce1 C13 93.81(13) 8_465 .
O2 Ce1 C13 24.71(12) . .
C14 Ce1 C13 118.13(14) 8_465 .
C6 C1 C2 119.7(5) . .
C6 C1 C13 117.6(5) . .
C2 C1 C13 122.7(4) . .
C1 C2 C3 119.7(5) . .
C4 C3 C2 120.0(5) . .
C4 C3 C14 119.8(5) . .
C2 C3 C14 120.2(4) . .
C5 C4 C3 119.2(5) . .
C4 C5 C6 121.7(5) . .
C4 C5 O9 115.9(5) . .
C6 C5 O9 122.4(5) . .
C5 C6 C1 119.7(5) . .
C12 C7 C8 119.1(5) . .
C12 C7 O9 117.6(5) . .
C8 C7 O9 123.3(5) . .
C9 C8 C7 120.1(5) . .
C9 C8 N1 117.3(5) . .
C7 C8 N1 122.6(5) . .
C10 C9 C8 120.5(5) . .
C9 C10 C11 119.1(5) . .
C9 C10 C15 120.4(5) . .
C11 C10 C15 120.5(5) . .
C12 C11 C10 120.6(6) . .
C11 C12 C7 120.5(5) . .
O1 C13 O2 121.4(5) . .
O1 C13 C1 118.2(5) . .
O2 C13 C1 120.3(5) . .
O1 C13 Ce1 54.1(3) . .
O2 C13 Ce1 68.5(3) . .
C1 C13 Ce1 166.3(4) . .
O4 C14 O3 122.1(5) . .
O4 C14 C3 118.8(4) . .
O3 C14 C3 119.1(5) . .
O4 C14 Ce1 63.3(3) . 8_566
O3 C14 Ce1 60.5(3) . 8_566
C3 C14 Ce1 165.8(4) . 8_566
O7 C15 O8 126.6(5) . .
O7 C15 C10 117.2(5) . .
O8 C15 C10 116.1(5) . .
O10 C16 N2 131.8(9) . .
O11 C19 N3 124.2(7) . .
O5 N1 O6 123.2(6) . .
O5 N1 C8 119.1(6) . .
O6 N1 C8 117.7(5) . .
C16 N2 C18 117.8(7) . .
C16 N2 C17 127.3(8) . .
C18 N2 C17 112.5(6) . .
C19 N3 C20 121.2(6) . .
C19 N3 C21 121.2(6) . .
C20 N3 C21 117.5(5) . .
C13 O1 Ce1 101.8(3) . .
C13 O2 Ce1 164.8(3) . 7_566
C13 O2 Ce1 86.7(3) . .
Ce1 O2 Ce1 105.43(12) 7_566 .
C14 O3 Ce1 93.5(3) . 8_566
C14 O4 Ce1 90.9(3) . 8_566
C15 O7 Ce1 135.3(4) . 6_575
C15 O8 Ce1 142.2(4) . 4
C7 O9 C5 114.7(4) . .
C16 O10 Ce1 136.9(6) . .
C19 O11 Ce1 140.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O2 2.446(4) 7_566
Ce1 O8 2.470(4) 4_545
Ce1 O7 2.483(4) 6_576
Ce1 O11 2.487(4) .
Ce1 O1 2.490(4) .
Ce1 O10 2.491(5) .
Ce1 O3 2.506(4) 8_465
Ce1 O4 2.570(4) 8_465
Ce1 O2 2.806(4) .
Ce1 C14 2.875(5) 8_465
Ce1 C13 3.010(5) .
C1 C6 1.390(7) .
C1 C2 1.396(7) .
C1 C13 1.486(7) .
C2 C3 1.405(7) .
C3 C4 1.390(7) .
C3 C14 1.499(7) .
C4 C5 1.378(7) .
C5 C6 1.378(8) .
C5 O9 1.390(6) .
C7 C12 1.385(8) .
C7 C8 1.386(8) .
C7 O9 1.388(6) .
C8 C9 1.381(7) .
C8 N1 1.464(8) .
C9 C10 1.379(8) .
C10 C11 1.384(8) .
C10 C15 1.514(7) .
C11 C12 1.370(8) .
C13 O1 1.255(6) .
C13 O2 1.260(6) .
C14 O4 1.249(6) .
C14 O3 1.266(6) .
C14 Ce1 2.875(5) 8_566
C15 O7 1.244(6) .
C15 O8 1.252(7) .
C16 O10 1.186(9) .
C16 N2 1.262(10) .
C17 N2 1.447(10) .
C18 N2 1.436(10) .
C19 O11 1.227(8) .
C19 N3 1.314(8) .
C20 N3 1.437(9) .
C21 N3 1.462(9) .
N1 O5 1.215(7) .
N1 O6 1.222(7) .
O2 Ce1 2.446(4) 7_566
O3 Ce1 2.506(4) 8_566
O4 Ce1 2.570(4) 8_566
O7 Ce1 2.483(4) 6_575
O8 Ce1 2.470(4) 4
