#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:23:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180503 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217225.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_7217225
loop_
_publ_author_name
'Liu, Yen-Hsiang'
'Chien, Po-Hsiu'
_publ_section_title
;
 A series of lanthanide--organic frameworks possessing arrays of 2D
 intersecting channels within a 3D pillar-supported packed double-decker
 network and Co2+-induced luminescence modulation
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8852
_journal_paper_doi               10.1039/C4CE00461B
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H34 Ce2 N2 O15, C3 H7 N O'
_chemical_formula_sum            'C45 H41 Ce2 N3 O16'
_chemical_formula_weight         1160.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             2013-09-04T09:37:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.577(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4818(14)
_cell_length_b                   21.763(3)
_cell_length_c                   16.509(2)
_cell_measurement_reflns_used    3643
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.3667
_cell_measurement_theta_min      2.5031
_cell_measurement_wavelength     0.71073
_cell_volume                     4359.2(9)
_computing_cell_refinement       'SAINT V7.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SAINT V7.34A integration software'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.723292E-1
_diffrn_orient_matrix_UB_12      0.517683E-1
_diffrn_orient_matrix_UB_13      0.453851E-1
_diffrn_orient_matrix_UB_21      -0.38905E-1
_diffrn_orient_matrix_UB_22      -0.527401E-1
_diffrn_orient_matrix_UB_23      -0.114976E-2
_diffrn_orient_matrix_UB_31      0.466904E-1
_diffrn_orient_matrix_UB_32      -0.546429E-1
_diffrn_orient_matrix_UB_33      0.426948E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13862
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        (SADABS- Sheldrick, 2003)
Comment on transmission values: The program SADABS (v2.06) outputs
the ratio of minimum to maximum apparent transmission (0.692538).
We have set T(max) to the expected value, i.e. exp(-r_min*mu) and we
calculate T(min) from the minimum to maximum apparent transmission
given by SADABS.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.888
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+23.2698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                2478
_reflns_number_total             3932
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00461b2.cif
_cod_data_source_block           c2c
_cod_depositor_comments          'Adding full bibliography for 7217225.cif.'
_cod_original_cell_volume        4359.0(10)
_cod_database_code               7217225
loop_
_space_group_symop_operation_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 0.97106(4) -0.04738(3) 0.09979(4) 0.0237(2) Uani 1 1 d .
N41 N 0.9006(17) -0.2598(7) 0.1082(15) 0.139(8) Uani 1 1 d .
N51 N 1 0.2042(13) 0.25 0.138(12) Uani 1 2 d S
O11 O 0.8218(5) -0.0584(4) -0.0230(5) 0.036(2) Uani 1 1 d .
O12 O 0.8693(5) -0.0234(4) -0.1375(5) 0.044(2) Uani 1 1 d .
O21 O 0.8431(6) 0.0445(4) 0.1089(5) 0.041(2) Uani 1 1 d .
O22 O 0.9255(5) 0.0621(3) 0.0082(4) 0.0274(17) Uiso 1 1 d .
O31 O 0.8467(5) -0.0879(4) 0.1753(5) 0.035(2) Uani 1 1 d .
O32 O 0.8791(5) -0.1066(4) 0.3103(5) 0.036(2) Uani 1 1 d .
O41 O 0.9389(6) -0.1628(4) 0.0663(6) 0.045(2) Uani 1 1 d .
O51 O 1.061(2) 0.1154(17) 0.2206(19) 0.124(11) Uani 0.5 1 d P
O99 O 1 0.0043(5) 0.25 0.030(3) Uani 1 2 d S
H99A H 0.9425 0.0262 0.2342 0.046 Uiso 1 1 d R
C11 C 0.7998(8) -0.0433(6) -0.0981(8) 0.036(3) Uani 1 1 d .
C12 C 0.6809(8) -0.0465(6) -0.1451(7) 0.034(3) Uani 1 1 d .
C13 C 0.5986(8) -0.0485(6) -0.0993(7) 0.037(3) Uani 1 1 d .
H13 H 0.6182 -0.0493 -0.0414 0.045 Uiso 1 1 calc R
C14 C 0.4898(8) -0.0492(6) -0.1407(7) 0.037(3) Uani 1 1 d .
H14 H 0.4358 -0.05 -0.1104 0.044 Uiso 1 1 calc R
C15 C 0.4587(7) -0.0488(6) -0.2273(7) 0.034(3) Uani 1 1 d .
C16 C 0.6533(8) -0.0474(6) -0.2283(8) 0.037(3) Uani 1 1 d .
H16A H 0.7085 -0.0472 -0.2577 0.044 Uiso 1 1 d R
C21 C 0.8637(8) 0.0790(5) 0.0556(8) 0.030(3) Uani 1 1 d .
C22 C 0.8138(8) 0.1425(5) 0.0435(8) 0.033(3) Uani 1 1 d .
C23 C 0.8244(8) 0.1798(5) -0.0201(8) 0.033(3) Uani 1 1 d .
H23 H 0.8632 0.1657 -0.0581 0.039 Uiso 1 1 calc R
C24 C 0.7788(8) 0.2387(5) -0.0299(8) 0.035(3) Uani 1 1 d .
C25 C 0.7093(10) 0.2210(6) 0.0943(9) 0.050(4) Uani 1 1 d .
H25A H 0.6696 0.2341 0.1323 0.061 Uiso 1 1 calc R
C26 C 0.7543(9) 0.1631(6) 0.1026(9) 0.048(4) Uani 1 1 d .
H26 H 0.7462 0.1377 0.146 0.057 Uiso 1 1 calc R
C31 C 0.8161(7) -0.0994(5) 0.2408(8) 0.027(3) Uani 1 1 d .
C32 C 0.6494(8) -0.1070(5) 0.2978(7) 0.030(3) Uani 1 1 d .
H32A H 0.6957 -0.108 0.3509 0.037 Uiso 1 1 d R
C33 C 0.6938(7) -0.1051(5) 0.2311(7) 0.028(3) Uani 1 1 d .
C34 C 0.6243(7) -0.1044(5) 0.1515(7) 0.035(3) Uani 1 1 d .
H34 H 0.6539 -0.102 0.105 0.042 Uiso 1 1 calc R
C35 C 0.5131(8) -0.1073(6) 0.1419(7) 0.036(3) Uani 1 1 d .
H35 H 0.4676 -0.1091 0.0886 0.044 Uiso 1 1 calc R
C36 C 0.4659(8) -0.1075(5) 0.2106(7) 0.030(3) Uani 1 1 d .
C41 C 0.9240(18) -0.2000(9) 0.1190(15) 0.117(8) Uani 1 1 d .
H41 H 0.9299 -0.1847 0.1724 0.14 Uiso 1 1 calc R
C42 C 0.9010(18) -0.2872(10) 0.0283(15) 0.139(10) Uani 1 1 d .
H42A H 0.8957 -0.2554 -0.0128 0.208 Uiso 1 1 calc R
H42B H 0.8393 -0.3145 0.0122 0.208 Uiso 1 1 calc R
H42C H 0.9682 -0.3097 0.0326 0.208 Uiso 1 1 calc R
C43 C 0.876(3) -0.2964(15) 0.176(2) 0.34(3) Uani 1 1 d .
H43A H 0.9013 -0.2749 0.2281 0.51 Uiso 1 1 calc R
H43B H 0.9131 -0.3353 0.1792 0.51 Uiso 1 1 calc R
H43C H 0.7981 -0.303 0.1663 0.51 Uiso 1 1 calc R
C51 C 1 0.1408(18) 0.25 0.129(13) Uani 1 2 d S
C52 C 1.061(2) 0.2347(14) 0.191(2) 0.25(2) Uani 1 1 d .
H52A H 1.0562 0.2785 0.1958 0.377 Uiso 1 1 calc R
H52B H 1.028 0.2224 0.1349 0.377 Uiso 1 1 calc R
H52C H 1.1368 0.2223 0.2055 0.377 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O31 Ce1 O11 86.2(2) . .
O31 Ce1 O22 148.4(3) . 5_755
O11 Ce1 O22 79.1(2) . 5_755
O31 Ce1 O32 89.2(2) . 2_755
O11 Ce1 O32 141.2(3) . 2_755
O22 Ce1 O32 85.1(2) 5_755 2_755
O31 Ce1 O12 133.2(3) . 5_755
O11 Ce1 O12 133.4(3) . 5_755
O22 Ce1 O12 74.6(3) 5_755 5_755
O32 Ce1 O12 73.8(3) 2_755 5_755
O31 Ce1 O41 70.3(3) . .
O11 Ce1 O41 71.0(3) . .
O22 Ce1 O41 78.4(3) 5_755 .
O32 Ce1 O41 71.2(3) 2_755 .
O12 Ce1 O41 137.1(3) 5_755 .
O31 Ce1 O21 76.6(3) . .
O11 Ce1 O21 76.2(3) . .
O22 Ce1 O21 125.5(2) 5_755 .
O32 Ce1 O21 139.6(3) 2_755 .
O12 Ce1 O21 88.6(3) 5_755 .
O41 Ce1 O21 134.2(2) . .
O31 Ce1 O99 68.4(2) . .
O11 Ce1 O99 136.82(19) . .
O22 Ce1 O99 138.59(17) 5_755 .
O32 Ce1 O99 75.1(2) 2_755 .
O12 Ce1 O99 65.1(2) 5_755 .
O41 Ce1 O99 126.1(3) . .
O21 Ce1 O99 64.6(2) . .
O31 Ce1 O22 121.5(2) . .
O11 Ce1 O22 67.3(2) . .
O22 Ce1 O22 78.2(2) 5_755 .
O32 Ce1 O22 143.0(2) 2_755 .
O12 Ce1 O22 70.0(2) 5_755 .
O41 Ce1 O22 135.1(3) . .
O21 Ce1 O22 47.6(2) . .
O99 Ce1 O22 96.2(2) . .
O31 Ce1 C21 98.9(3) . .
O11 Ce1 C21 71.5(3) . .
O22 Ce1 C21 102.7(3) 5_755 .
O32 Ce1 C21 147.1(3) 2_755 .
O12 Ce1 C21 77.5(3) 5_755 .
O41 Ce1 C21 141.5(3) . .
O21 Ce1 C21 23.1(3) . .
O99 Ce1 C21 78.4(3) . .
O22 Ce1 C21 24.5(2) . .
O31 Ce1 Ce1 150.42(17) . 5_755
O11 Ce1 Ce1 67.82(18) . 5_755
O22 Ce1 Ce1 42.19(17) 5_755 5_755
O32 Ce1 Ce1 119.77(17) 2_755 5_755
O12 Ce1 Ce1 66.77(19) 5_755 5_755
O41 Ce1 Ce1 111.5(2) . 5_755
O21 Ce1 Ce1 83.44(18) . 5_755
O99 Ce1 Ce1 121.6(2) . 5_755
O22 Ce1 Ce1 35.97(14) . 5_755
C21 Ce1 Ce1 60.5(2) . 5_755
C41 N41 C42 118(2) . .
C41 N41 C43 120(3) . .
C42 N41 C43 121(2) . .
C51 N51 C52 115.8(17) . .
C51 N51 C52 115.8(17) . 2_755
C52 N51 C52 128(3) . 2_755
C11 O11 Ce1 138.8(7) . .
C11 O12 Ce1 133.4(8) . 5_755
C21 O21 Ce1 101.2(7) . .
C21 O22 Ce1 168.6(7) . 5_755
C21 O22 Ce1 89.4(6) . .
Ce1 O22 Ce1 101.8(2) 5_755 .
C31 O31 Ce1 153.5(7) . .
C31 O32 Ce1 136.0(7) . 2_755
C41 O41 Ce1 122.0(12) . .
Ce1 O99 Ce1 130.1(4) . 2_755
Ce1 O99 H99A 91.7 . .
Ce1 O99 H99A 116.2 2_755 .
O11 C11 O12 125.2(9) . .
O11 C11 C12 117.4(10) . .
O12 C11 C12 117.3(10) . .
C16 C12 C13 120.4(9) . .
C16 C12 C11 121.0(10) . .
C13 C12 C11 118.6(10) . .
C14 C13 C12 119.6(11) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 121.2(10) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C15 118.9(11) . 2_654
C14 C15 C16 122.3(10) . 2_654
C15 C15 C16 118.8(13) 2_654 2_654
C12 C16 C15 121.0(10) . 2_654
C12 C16 H16A 119.5 . .
C15 C16 H16A 119.5 2_654 .
O21 C21 O22 121.5(10) . .
O21 C21 C22 120.3(10) . .
O22 C21 C22 118.2(10) . .
O21 C21 Ce1 55.7(6) . .
O22 C21 Ce1 66.1(6) . .
C22 C21 Ce1 174.0(9) . .
C23 C22 C26 120.1(11) . .
C23 C22 C21 122.5(10) . .
C26 C22 C21 117.4(11) . .
C22 C23 C24 121.8(11) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C23 C24 C25 123.0(11) . 7_655
C23 C24 C24 119.3(14) . 7_655
C25 C24 C24 117.6(13) 7_655 7_655
C26 C25 C24 122.1(12) . 7_655
C26 C25 H25A 119 . .
C24 C25 H25A 119 7_655 .
C25 C26 C22 119.1(12) . .
C25 C26 H26 120.5 . .
C22 C26 H26 120.5 . .
O32 C31 O31 124.7(9) . .
O32 C31 C33 119.7(10) . .
O31 C31 C33 115.6(10) . .
C33 C32 C36 121.7(10) . 2_655
C33 C32 H32A 119.2 . .
C36 C32 H32A 119.1 2_655 .
C32 C33 C34 119.1(9) . .
C32 C33 C31 121.3(10) . .
C34 C33 C31 119.4(10) . .
C35 C34 C33 120.1(11) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C36 121.3(10) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C36 C36 C35 118.8(11) 2_655 .
C36 C36 C32 119.0(12) 2_655 2_655
C35 C36 C32 122.3(10) . 2_655
O41 C41 N41 128(2) . .
O41 C41 H41 116.2 . .
N41 C41 H41 116.2 . .
N41 C42 H42A 109.5 . .
N41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N41 C43 H43A 109.5 . .
N41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O51 C51 O51 122(5) 2_755 .
O51 C51 N51 119(3) 2_755 .
O51 C51 N51 119(3) . .
N51 C52 H52A 109.5 . .
N51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O31 2.376(7) .
Ce1 O11 2.421(7) .
Ce1 O22 2.456(7) 5_755
Ce1 O32 2.462(7) 2_755
Ce1 O12 2.479(7) 5_755
Ce1 O41 2.583(8) .
Ce1 O21 2.585(7) .
Ce1 O99 2.669(5) .
Ce1 O22 2.808(7) .
Ce1 C21 3.071(11) .
Ce1 Ce1 4.0923(13) 5_755
N41 C41 1.34(2) .
N41 C42 1.45(3) .
N41 C43 1.47(3) .
N51 C51 1.38(4) .
N51 C52 1.52(3) .
N51 C52 1.52(3) 2_755
O11 C11 1.250(13) .
O12 C11 1.276(13) .
O12 Ce1 2.479(7) 5_755
O21 C21 1.229(13) .
O22 C21 1.275(12) .
O22 Ce1 2.456(7) 5_755
O31 C31 1.254(13) .
O32 C31 1.239(13) .
O32 Ce1 2.462(7) 2_755
O41 C41 1.23(2) .
O51 C51 1.14(3) .
O99 Ce1 2.669(5) 2_755
O99 H99A 0.85 .
C11 C12 1.506(13) .
C12 C16 1.336(16) .
C12 C13 1.412(15) .
C13 C14 1.370(14) .
C13 H13 0.93 .
C14 C15 1.391(16) .
C14 H14 0.93 .
C15 C15 1.41(2) 2_654
C15 C16 1.418(13) 2_654
C16 C15 1.418(13) 2_654
C16 H16A 0.93 .
C21 C22 1.511(15) .
C22 C23 1.357(16) .
C22 C26 1.429(15) .
C23 C24 1.397(14) .
C23 H23 0.93 .
C24 C25 1.413(17) 7_655
C24 C24 1.44(2) 7_655
C25 C26 1.373(16) .
C25 C24 1.413(17) 7_655
C25 H25A 0.93 .
C26 H26 0.93 .
C31 C33 1.502(12) .
C32 C33 1.345(14) .
C32 C36 1.412(13) 2_655
C32 H32A 0.93 .
C33 C34 1.394(15) .
C34 C35 1.361(13) .
C34 H34 0.93 .
C35 C36 1.395(14) .
C35 H35 0.93 .
C36 C36 1.38(2) 2_655
C36 C32 1.412(13) 2_655
C41 H41 0.93 .
C42 H42A 0.96 .
C42 H42B 0.96 .
C42 H42C 0.96 .
C43 H43A 0.96 .
C43 H43B 0.96 .
C43 H43C 0.96 .
C51 O51 1.14(3) 2_755
C52 H52A 0.96 .
C52 H52B 0.96 .
C52 H52C 0.96 .
