#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033357.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_7033357
loop_
_publ_author_name
'Wang, Yanlong'
'Xue, Zhenzhen'
'Sun, Zhihao'
'Tan, Chunhong'
'Wen, Yuehong'
'Hu, Shengmin'
'Zhu, Qilong'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 Insight into luminescence enhancement of coordinated water-containing
 lanthanide metal-organic frameworks by guest molecules.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2217
_journal_page_last               2222
_journal_paper_doi               10.1039/c4dt02396j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C24 H29 N O14.5 Tb'
_chemical_formula_weight         722.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-24 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.932(3)
_cell_length_b                   16.713(4)
_cell_length_c                   18.893(5)
_cell_measurement_reflns_used    7978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1519
_cell_volume                     3451.9(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         4409
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1771P)²+14.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2437
_reflns_number_gt                3018
_reflns_number_total             3131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02396j2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033356--7033362.cif.
;
_cod_original_cell_volume        3452.0(15)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C24 H29 N O14.50 Tb'
_cod_database_code               7033357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
N1 N 0.4244(9) 0.2500 1.0350(5) 0.037(2) Uani 1 2 d S
Tb1 Tb 0.29423(5) 0.2500 0.70461(3) 0.0377(3) Uani 1 2 d S
O1 O 0.1853(10) 0.2500 0.8070(5) 0.054(3) Uani 1 2 d S
O2 O -0.0111(8) 0.2500 0.8362(5) 0.059(3) Uani 1 2 d S
O4 O 0.3560(11) 0.2500 1.1638(5) 0.068(3) Uani 1 2 d S
H4A H 0.3640 0.2500 1.2069 0.103 Uiso 1 2 calc SR
O3 O 0.1592(19) 0.2500 1.1926(7) 0.168(12) Uani 1 2 d S
O5 O 0.3629(7) -0.1498(5) 1.1838(4) 0.067(2) Uani 1 1 d .
O6 O 0.2147(7) -0.1533(5) 1.1081(5) 0.071(2) Uani 1 1 d .
C1 C 0.1004(11) 0.2500 0.8530(7) 0.044(3) Uani 1 2 d S
C2 C 0.1368(10) 0.2500 0.9280(7) 0.040(3) Uani 1 2 d S
C3 C 0.0471(13) 0.2500 0.9811(8) 0.066(4) Uani 1 2 d S
H3 H -0.0356 0.2500 0.9696 0.079 Uiso 1 2 calc SR
C4 C 0.0848(14) 0.2500 1.0511(8) 0.080(6) Uani 1 2 d S
H4 H 0.0257 0.2500 1.0865 0.096 Uiso 1 2 calc SR
C5 C 0.2055(12) 0.2500 1.0703(8) 0.056(4) Uani 1 2 d S
C6 C 0.2933(9) 0.2500 1.0184(7) 0.036(3) Uani 1 2 d S
C7 C 0.2576(11) 0.2500 0.9447(6) 0.035(2) Uani 1 2 d S
H1 H 0.3165 0.2500 0.9092 0.042 Uiso 1 2 calc SR
C8 C 0.241(2) 0.2500 1.1479(9) 0.078(5) Uani 1 2 d S
C9 C 0.4883(8) 0.1754(5) 1.0092(5) 0.044(2) Uani 1 1 d .
H9A H 0.4805 0.1721 0.9582 0.053 Uiso 1 1 calc R
H9B H 0.5747 0.1791 1.0205 0.053 Uiso 1 1 calc R
C10 C 0.4365(8) 0.1005(5) 1.0421(5) 0.045(2) Uani 1 1 d .
C11 C 0.4744(9) 0.0752(6) 1.1093(5) 0.054(2) Uani 1 1 d .
H11 H 0.5286 0.1066 1.1352 0.064 Uiso 1 1 calc R
C12 C 0.4331(9) 0.0057(6) 1.1368(5) 0.053(2) Uani 1 1 d .
H12 H 0.4615 -0.0104 1.1810 0.063 Uiso 1 1 calc R
C13 C 0.3504(8) -0.0421(5) 1.1018(5) 0.0424(19) Uani 1 1 d .
C14 C 0.3081(8) -0.0164(6) 1.0366(6) 0.050(2) Uani 1 1 d .
H14 H 0.2502 -0.0468 1.0126 0.060 Uiso 1 1 calc R
C15 C 0.3508(9) 0.0543(5) 1.0066(5) 0.050(2) Uani 1 1 d .
H15 H 0.3218 0.0706 0.9626 0.060 Uiso 1 1 calc R
C16 C 0.3078(7) -0.1185(6) 1.1317(5) 0.046(2) Uani 1 1 d .
O1W O 0.3915(6) 0.1475(5) 0.7715(5) 0.074(2) Uani 1 1 d .
H1WB H 0.4759 0.1433 0.7583 0.111 Uiso 1 1 d R
H1WA H 0.3868 0.1593 0.8189 0.111 Uiso 1 1 d R
O2W O 0.7704(16) -0.0431(12) 1.1637(10) 0.165(6) Uiso 1 1 d .
H2WA H 0.8428 -0.0425 1.1407 0.198 Uiso 1 1 d R
H2WB H 0.7175 -0.0756 1.1834 0.198 Uiso 1 1 d R
O3W O 0.983(2) -0.0395(19) 1.0998(15) 0.273(12) Uiso 1 1 d .
H3WC H 1.0301 -0.0424 1.1355 0.327 Uiso 1 1 d R
H3WB H 1.0287 -0.0597 1.0682 0.327 Uiso 1 1 d R
O4W O 0.663(4) 0.2500 1.1464(19) 0.118(10) Uiso 0.50 2 d SP
H4WA H 0.5846 0.2500 1.1492 0.142 Uiso 0.50 2 d SPR
H4WB H 0.6688 0.2865 1.1775 0.142 Uiso 0.25 1 d PR
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'
Tb Tb -0.1723 4.1537 '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
C6 N1 C9 112.5(6) . 7_565
C6 N1 C9 112.5(6) . .
C9 N1 C9 111.3(9) 7_565 .
O2 Tb1 O1 141.5(4) 6_657 .
O2 Tb1 O1W 76.2(3) 6_657 7_565
O1 Tb1 O1W 77.4(3) . 7_565
O2 Tb1 O1W 76.2(2) 6_657 .
O1 Tb1 O1W 77.4(3) . .
O1W Tb1 O1W 92.1(5) 7_565 .
O2 Tb1 O5 127.6(2) 6_657 2_554
O1 Tb1 O5 76.5(3) . 2_554
O1W Tb1 O5 153.8(3) 7_565 2_554
O1W Tb1 O5 84.6(3) . 2_554
O2 Tb1 O5 127.6(2) 6_657 8_665
O1 Tb1 O5 76.5(2) . 8_665
O1W Tb1 O5 84.6(3) 7_565 8_665
O1W Tb1 O5 153.8(3) . 8_665
O5 Tb1 O5 87.1(4) 2_554 8_665
O2 Tb1 O6 77.5(2) 6_657 2_554
O1 Tb1 O6 128.0(2) . 2_554
O1W Tb1 O6 153.1(3) 7_565 2_554
O1W Tb1 O6 86.4(3) . 2_554
O5 Tb1 O6 52.7(2) 2_554 2_554
O5 Tb1 O6 107.9(3) 8_665 2_554
O2 Tb1 O6 77.5(3) 6_657 8_665
O1 Tb1 O6 128.0(2) . 8_665
O1W Tb1 O6 86.4(3) 7_565 8_665
O1W Tb1 O6 153.1(3) . 8_665
O5 Tb1 O6 107.9(3) 2_554 8_665
O5 Tb1 O6 52.7(2) 8_665 8_665
O6 Tb1 O6 83.0(5) 2_554 8_665
O2 Tb1 C16 101.9(2) 6_657 2_554
O1 Tb1 C16 102.0(3) . 2_554
O1W Tb1 C16 174.9(3) 7_565 2_554
O1W Tb1 C16 82.8(3) . 2_554
O5 Tb1 C16 26.6(2) 2_554 2_554
O5 Tb1 C16 100.3(3) 8_665 2_554
O6 Tb1 C16 26.3(2) 2_554 2_554
O6 Tb1 C16 97.8(3) 8_665 2_554
O2 Tb1 C16 101.9(2) 6_657 8_665
O1 Tb1 C16 102.0(2) . 8_665
O1W Tb1 C16 82.8(3) 7_565 8_665
O1W Tb1 C16 174.9(3) . 8_665
O5 Tb1 C16 100.3(3) 2_554 8_665
O5 Tb1 C16 26.6(2) 8_665 8_665
O6 Tb1 C16 97.8(3) 2_554 8_665
O6 Tb1 C16 26.3(2) 8_665 8_665
C16 Tb1 C16 102.2(4) 2_554 8_665
C1 O1 Tb1 164.7(9) . .
C1 O2 Tb1 174.7(9) . 6_557
C8 O4 H4A 109.5 . .
C16 O5 Tb1 94.3(6) . 2
C16 O6 Tb1 94.2(6) . 2
O2 C1 O1 122.3(12) . .
O2 C1 C2 120.3(11) . .
O1 C1 C2 117.4(11) . .
C7 C2 C3 120.9(12) . .
C7 C2 C1 119.1(11) . .
C3 C2 C1 120.0(11) . .
C4 C3 C2 118.3(13) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C5 C4 C3 122.7(13) . .
C5 C4 H4 118.7 . .
C3 C4 H4 118.7 . .
C4 C5 C6 119.0(14) . .
C4 C5 C8 120.2(14) . .
C6 C5 C8 120.8(14) . .
C5 C6 C7 120.0(11) . .
C5 C6 N1 122.0(12) . .
C7 C6 N1 118.0(10) . .
C2 C7 C6 119.1(11) . .
C2 C7 H1 120.5 . .
C6 C7 H1 120.5 . .
O3 C8 O4 123.3(18) . .
O3 C8 C5 119(2) . .
O4 C8 C5 118.2(14) . .
C10 C9 N1 112.3(7) . .
C10 C9 H9A 109.1 . .
N1 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
N1 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
C15 C10 C11 118.1(8) . .
C15 C10 C9 121.1(8) . .
C11 C10 C9 120.8(8) . .
C12 C11 C10 120.6(9) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 122.2(9) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C12 C13 C14 117.9(8) . .
C12 C13 C16 121.8(8) . .
C14 C13 C16 120.4(8) . .
C13 C14 C15 121.0(8) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C10 C15 C14 120.1(9) . .
C10 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
O6 C16 O5 118.0(9) . .
O6 C16 C13 121.5(9) . .
O5 C16 C13 120.5(8) . .
O6 C16 Tb1 59.5(5) . 2
O5 C16 Tb1 59.1(5) . 2
C13 C16 Tb1 170.9(7) . 2
Tb1 O1W H1WB 110.1 . .
Tb1 O1W H1WA 109.7 . .
H1WB O1W H1WA 108.9 . .
H2WA O2W H2WB 142.2 . .
H3WC O3W H3WB 100.1 . .
H4WA O4W H4WB 92.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C6 1.468(14) .
N1 C9 1.509(10) 7_565
N1 C9 1.509(10) .
Tb1 O2 2.264(8) 6_657
Tb1 O1 2.272(10) .
Tb1 O1W 2.380(7) 7_565
Tb1 O1W 2.380(7) .
Tb1 O5 2.431(7) 2_554
Tb1 O5 2.431(7) 8_665
Tb1 O6 2.439(8) 2_554
Tb1 O6 2.439(8) 8_665
Tb1 C16 2.824(10) 2_554
Tb1 C16 2.824(10) 8_665
O1 C1 1.271(16) .
O2 C1 1.259(15) .
O2 Tb1 2.264(8) 6_557
O4 C8 1.29(3) .
O4 H4A 0.8200 .
O3 C8 1.23(2) .
O5 C16 1.268(12) .
O5 Tb1 2.431(7) 2
O6 C16 1.255(11) .
O6 Tb1 2.439(8) 2
C1 C2 1.471(18) .
C2 C7 1.358(18) .
C2 C3 1.403(18) .
C3 C4 1.39(2) .
C3 H3 0.9300 .
C4 C5 1.37(2) .
C4 H4 0.9300 .
C5 C6 1.372(18) .
C5 C8 1.52(2) .
C6 C7 1.447(17) .
C7 H1 0.9300 .
C9 C10 1.508(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.388(13) .
C10 C11 1.401(13) .
C11 C12 1.350(14) .
C11 H11 0.9300 .
C12 C13 1.377(13) .
C12 H12 0.9300 .
C13 C14 1.383(14) .
C13 C16 1.472(13) .
C14 C15 1.391(14) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 Tb1 2.824(10) 2
O1W H1WB 0.9583 .
O1W H1WA 0.9189 .
O2W H2WA 0.9029 .
O2W H2WB 0.8754 .
O3W H3WC 0.8500 .
O3W H3WB 0.8500 .
O4W H4WA 0.8531 .
O4W H4WB 0.8502 .
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
O1W H1WB O5 0.96 2.08 2.815(10) 132.5 5_657
O2W H2WA O3W 0.90 1.72 2.62(3) 177.8 .
O2W H2WB O1W 0.88 1.89 2.77(2) 177.5 5_657
O4W H4WA O4 0.85 2.51 3.37(4) 177.2 .
O4W H4WB O3 0.85 2.53 3.04(4) 119.7 6_658
