#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:36:25 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/40/7224081.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_7224081
loop_
_publ_author_name
'Wu, Lan-Lan'
'Zhao, Junfang'
'Wang, Hui'
'Wang, Jingyuan'
_publ_section_title
;
 A lanthanide(iii) metal--organic framework exhibiting ratiometric
 luminescent temperature sensing and tunable white light emission
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4268
_journal_paper_doi               10.1039/C5CE02444G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C21 H19 N7 O9 Tb'
_chemical_formula_weight         672.35
_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
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.155(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.282(4)
_cell_length_b                   13.5640(18)
_cell_length_c                   14.509(2)
_cell_measurement_temperature    273(2)
_cell_volume                     5478.7(13)
_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      273(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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16466
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.200
_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     343
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0510
_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)+(0.0783P)²+9.6161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                3848
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02444g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224080--7224081.cif.
;
_cod_original_cell_volume        5478.8(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7224081
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
Tb1 Tb 0.812996(13) 0.31757(3) 0.50692(2) 0.02360(15) Uani 1 1 d .
O5 O 0.8574(3) 0.3067(4) 0.3846(5) 0.0494(17) Uani 1 1 d U
C6 C 0.6254(3) 0.5016(6) 0.1744(5) 0.0327(19) Uani 1 1 d .
C2 C 0.6947(3) 0.4175(5) 0.2612(5) 0.0269(17) Uani 1 1 d .
C3 C 0.7246(3) 0.4754(6) 0.2196(5) 0.0303(18) Uani 1 1 d .
H3 H 0.7577 0.4677 0.2361 0.036 Uiso 1 1 calc R
C4 C 0.7062(3) 0.5455(6) 0.1530(5) 0.0286(17) Uani 1 1 d .
C5 C 0.6573(3) 0.5600(6) 0.1334(5) 0.0335(19) Uani 1 1 d .
H5 H 0.6450 0.6097 0.0919 0.040 Uiso 1 1 calc R
C7 C 0.6457(3) 0.4280(6) 0.2352(5) 0.0305(19) Uani 1 1 d .
H7 H 0.6257 0.3843 0.2592 0.037 Uiso 1 1 calc R
C10 C 0.5414(3) 0.4402(7) 0.1450(7) 0.046(2) Uani 1 1 d .
H10 H 0.5530 0.3762 0.1546 0.055 Uiso 1 1 calc R
C14 C 0.5544(3) 0.6111(7) 0.1350(8) 0.057(3) Uani 1 1 d .
H14 H 0.5752 0.6644 0.1362 0.069 Uiso 1 1 calc R
C9 C 0.5734(3) 0.5176(6) 0.1511(6) 0.037(2) Uani 1 1 d .
C12 C 0.4739(3) 0.5490(7) 0.1104(7) 0.048(2) Uani 1 1 d .
C11 C 0.4921(3) 0.4558(7) 0.1249(7) 0.048(2) Uani 1 1 d .
H11 H 0.4713 0.4023 0.1212 0.057 Uiso 1 1 calc R
C13 C 0.5067(4) 0.6279(8) 0.1177(9) 0.065(3) Uani 1 1 d .
H13 H 0.4953 0.6922 0.1104 0.077 Uiso 1 1 calc R
C15 C 0.4238(3) 0.5681(7) 0.0915(7) 0.049(2) Uani 1 1 d .
N4 N 0.3895(3) 0.5012(6) 0.0797(5) 0.050(2) Uani 1 1 d .
N2 N 0.3549(4) 0.6382(9) 0.0666(9) 0.091(4) Uani 1 1 d .
N3 N 0.3457(3) 0.5439(8) 0.0631(6) 0.063(2) Uani 1 1 d .
N1 N 0.4023(4) 0.6544(8) 0.0828(10) 0.092(4) Uani 1 1 d .
C1 C 0.7149(3) 0.3478(6) 0.3379(5) 0.0276(18) Uani 1 1 d .
O1 O 0.6892(2) 0.2802(4) 0.3585(4) 0.0335(13) Uani 1 1 d .
O2 O 0.7572(2) 0.3637(4) 0.3760(4) 0.0387(14) Uani 1 1 d .
C8 C 0.7383(3) 0.6008(6) 0.1019(5) 0.0285(18) Uani 1 1 d .
O3 O 0.7809(2) 0.5751(4) 0.1105(4) 0.0403(15) Uani 1 1 d .
C17 C 0.8503(7) 0.3293(11) 0.3042(12) 0.102(3) Uani 1 1 d U
N5 N 0.8753(5) 0.3618(9) 0.2501(9) 0.096(3) Uani 1 1 d U
C18 C 0.8651(6) 0.3905(13) 0.1591(11) 0.117(4) Uani 1 1 d U
H18A H 0.8941 0.4109 0.1388 0.176 Uiso 1 1 calc R
H18B H 0.8428 0.4446 0.1530 0.176 Uiso 1 1 calc R
H18C H 0.8510 0.3364 0.1212 0.176 Uiso 1 1 calc R
C19 C 0.9237(7) 0.3808(13) 0.2868(13) 0.130(4) Uani 1 1 d U
H19A H 0.9396 0.4046 0.2379 0.194 Uiso 1 1 calc R
H19B H 0.9390 0.3211 0.3124 0.194 Uiso 1 1 calc R
H19C H 0.9258 0.4296 0.3353 0.194 Uiso 1 1 calc R
O4 O 0.7224(2) 0.6712(4) 0.0489(4) 0.0344(14) Uani 1 1 d .
O6 O 0.8316(3) 0.4841(4) 0.4669(5) 0.0492(17) Uani 1 1 d .
C20 C 0.7996(5) 0.5488(7) 0.4421(7) 0.059(3) Uani 1 1 d .
N6 N 0.8080(4) 0.6286(7) 0.3996(7) 0.076(3) Uani 1 1 d .
C21 C 0.7674(6) 0.7004(9) 0.3749(11) 0.107(6) Uani 1 1 d .
H21A H 0.7781 0.7562 0.3435 0.160 Uiso 1 1 calc R
H21B H 0.7569 0.7220 0.4311 0.160 Uiso 1 1 calc R
H21C H 0.7412 0.6690 0.3345 0.160 Uiso 1 1 calc R
C22 C 0.8549(6) 0.6487(11) 0.3741(14) 0.126(7) Uani 1 1 d .
H22A H 0.8540 0.7115 0.3431 0.189 Uiso 1 1 calc R
H22B H 0.8624 0.5980 0.3327 0.189 Uiso 1 1 calc R
H22C H 0.8791 0.6499 0.4296 0.189 Uiso 1 1 calc R
O7 O 0.8892(2) 0.2127(5) 0.5581(5) 0.0485(16) Uani 1 1 d .
O8 O 0.8866(3) 0.3582(5) 0.6134(5) 0.0577(19) Uani 1 1 d .
O9 O 0.9397(3) 0.2523(7) 0.6816(7) 0.108(4) Uani 1 1 d .
N7 N 0.9063(3) 0.2746(7) 0.6177(7) 0.055(2) 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'
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
O4 Tb1 O2 75.8(2) 4_645 .
O4 Tb1 O5 86.4(2) 4_645 .
O2 Tb1 O5 77.1(2) . .
O4 Tb1 O1 74.61(19) 4_645 7_656
O2 Tb1 O1 135.2(2) . 7_656
O5 Tb1 O1 133.0(2) . 7_656
O4 Tb1 O3 123.9(2) 4_645 6_566
O2 Tb1 O3 94.1(2) . 6_566
O5 Tb1 O3 145.8(2) . 6_566
O1 Tb1 O3 75.8(2) 7_656 6_566
O4 Tb1 O6 145.2(2) 4_645 .
O2 Tb1 O6 72.4(2) . .
O5 Tb1 O6 73.1(2) . .
O1 Tb1 O6 139.5(2) 7_656 .
O3 Tb1 O6 72.7(2) 6_566 .
O4 Tb1 O8 133.6(2) 4_645 .
O2 Tb1 O8 147.1(2) . .
O5 Tb1 O8 89.0(3) . .
O1 Tb1 O8 75.3(2) 7_656 .
O3 Tb1 O8 80.7(2) 6_566 .
O6 Tb1 O8 75.0(2) . .
O4 Tb1 O7 85.1(2) 4_645 .
O2 Tb1 O7 142.5(2) . .
O5 Tb1 O7 69.7(2) . .
O1 Tb1 O7 66.2(2) 7_656 .
O3 Tb1 O7 123.1(2) 6_566 .
O6 Tb1 O7 112.3(2) . .
O8 Tb1 O7 50.4(2) . .
O4 Tb1 O4 76.18(19) 4_645 6_566
O2 Tb1 O4 68.99(19) . 6_566
O5 Tb1 O4 144.6(2) . 6_566
O1 Tb1 O4 71.74(18) 7_656 6_566
O3 Tb1 O4 49.55(18) 6_566 6_566
O6 Tb1 O4 104.7(2) . 6_566
O8 Tb1 O4 125.2(2) . 6_566
O7 Tb1 O4 137.15(19) . 6_566
O4 Tb1 N7 108.6(2) 4_645 .
O2 Tb1 N7 157.8(2) . .
O5 Tb1 N7 81.4(3) . .
O1 Tb1 N7 65.4(2) 7_656 .
O3 Tb1 N7 100.6(3) 6_566 .
O6 Tb1 N7 96.1(2) . .
O8 Tb1 N7 25.5(2) . .
O7 Tb1 N7 25.4(2) . .
O4 Tb1 N7 133.2(2) 6_566 .
O4 Tb1 C8 100.7(2) 4_645 6_566
O2 Tb1 C8 80.9(2) . 6_566
O5 Tb1 C8 154.4(2) . 6_566
O1 Tb1 C8 72.4(2) 7_656 6_566
O3 Tb1 C8 24.2(2) 6_566 6_566
O6 Tb1 C8 88.0(2) . 6_566
O8 Tb1 C8 102.9(2) . 6_566
O7 Tb1 C8 135.0(2) . 6_566
O4 Tb1 C8 25.34(18) 6_566 6_566
N7 Tb1 C8 118.4(2) . 6_566
O4 Tb1 Tb1 41.96(15) 4_645 7_656
O2 Tb1 Tb1 67.14(14) . 7_656
O5 Tb1 Tb1 121.68(18) . 7_656
O1 Tb1 Tb1 68.32(14) 7_656 7_656
O3 Tb1 Tb1 82.89(14) 6_566 7_656
O6 Tb1 Tb1 130.56(17) . 7_656
O8 Tb1 Tb1 142.79(18) . 7_656
O7 Tb1 Tb1 117.10(16) . 7_656
O4 Tb1 Tb1 34.22(11) 6_566 7_656
N7 Tb1 Tb1 130.94(17) . 7_656
C8 Tb1 Tb1 59.04(16) 6_566 7_656
C17 O5 Tb1 134.8(10) . .
C7 C6 C5 116.5(8) . .
C7 C6 C9 122.7(8) . .
C5 C6 C9 120.8(7) . .
C3 C2 C7 119.3(7) . .
C3 C2 C1 120.3(7) . .
C7 C2 C1 120.3(7) . .
C2 C3 C4 120.9(7) . .
C5 C4 C3 118.8(7) . .
C5 C4 C8 120.7(7) . .
C3 C4 C8 120.5(7) . .
C4 C5 C6 122.0(7) . .
C2 C7 C6 122.2(7) . .
C9 C10 C11 121.4(9) . .
C13 C14 C9 122.2(9) . .
C10 C9 C14 117.1(9) . .
C10 C9 C6 121.5(8) . .
C14 C9 C6 121.3(8) . .
C11 C12 C13 117.7(9) . .
C11 C12 C15 122.4(9) . .
C13 C12 C15 119.8(9) . .
C12 C11 C10 120.7(9) . .
C14 C13 C12 120.7(9) . .
N1 C15 N4 106.4(9) . .
N1 C15 C12 127.7(10) . .
N4 C15 C12 125.9(9) . .
C15 N4 N3 111.0(9) . .
N3 N2 N1 110.9(9) . .
N2 N3 N4 104.0(9) . .
C15 N1 N2 107.6(10) . .
O1 C1 O2 125.4(7) . .
O1 C1 C2 118.9(7) . .
O2 C1 C2 115.7(7) . .
C1 O1 Tb1 135.6(5) . 7_656
C1 O2 Tb1 140.8(5) . .
O3 C8 O4 120.8(7) . .
O3 C8 C4 118.8(7) . .
O4 C8 C4 120.4(8) . .
O3 C8 Tb1 52.1(4) . 6_565
O4 C8 Tb1 68.7(4) . 6_565
C4 C8 Tb1 170.5(6) . 6_565
C8 O3 Tb1 103.7(5) . 6_565
O5 C17 N5 134.8(19) . .
C17 N5 C18 132.6(17) . .
C17 N5 C19 117.2(16) . .
C18 N5 C19 110.1(14) . .
C8 O4 Tb1 162.7(5) . 4_655
C8 O4 Tb1 86.0(5) . 6_565
Tb1 O4 Tb1 103.82(19) 4_655 6_565
C20 O6 Tb1 122.7(7) . .
O6 C20 N6 122.3(12) . .
C20 N6 C22 122.0(12) . .
C20 N6 C21 117.5(12) . .
C22 N6 C21 120.5(10) . .
N7 O7 Tb1 91.8(5) . .
N7 O8 Tb1 98.6(5) . .
O9 N7 O7 120.5(9) . .
O9 N7 O8 122.0(9) . .
O7 N7 O8 117.3(8) . .
O9 N7 Tb1 164.6(9) . .
O7 N7 Tb1 62.9(5) . .
O8 N7 Tb1 55.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.305(5) 4_645
Tb1 O2 2.330(5) .
Tb1 O5 2.353(6) .
Tb1 O1 2.371(5) 7_656
Tb1 O3 2.384(5) 6_566
Tb1 O6 2.414(6) .
Tb1 O8 2.427(7) .
Tb1 O7 2.579(6) .
Tb1 O4 2.741(6) 6_566
Tb1 N7 2.897(8) .
Tb1 C8 2.935(8) 6_566
Tb1 Tb1 3.9805(9) 7_656
O5 C17 1.189(16) .
C6 C7 1.389(11) .
C6 C5 1.410(11) .
C6 C9 1.464(12) .
C2 C3 1.370(11) .
C2 C7 1.376(11) .
C2 C1 1.494(10) .
C3 C4 1.391(10) .
C4 C5 1.374(11) .
C4 C8 1.475(11) .
C10 C9 1.380(12) .
C10 C11 1.389(13) .
C14 C13 1.349(14) .
C14 C9 1.382(12) .
C12 C11 1.367(13) .
C12 C13 1.408(14) .
C12 C15 1.417(13) .
C15 N1 1.315(13) .
C15 N4 1.318(12) .
N4 N3 1.351(11) .
N2 N3 1.304(13) .
N2 N1 1.336(14) .
C1 O1 1.240(10) .
C1 O2 1.245(10) .
O1 Tb1 2.371(5) 7_656
C8 O3 1.239(10) .
C8 O4 1.259(9) .
C8 Tb1 2.935(8) 6_565
O3 Tb1 2.384(5) 6_565
C17 N5 1.228(18) .
N5 C18 1.358(17) .
N5 C19 1.40(2) .
O4 Tb1 2.305(5) 4_655
O4 Tb1 2.741(6) 6_565
O6 C20 1.268(12) .
C20 N6 1.288(12) .
N6 C22 1.466(18) .
N6 C21 1.499(17) .
O7 N7 1.241(10) .
O8 N7 1.259(10) .
O9 N7 1.238(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.029 341 77 ' '
2 0.000 0.500 0.634 341 77 ' '
