#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:48:22 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239913.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_7239913
loop_
_publ_author_name
'Wang, Xue-Ting'
'Wei, Wei'
'Zhang, Kai'
'Du, Shao-Wu'
_publ_section_title
;
 A stable LnMOF as a highly efficient and selective luminescent sensor for
 detecting malachite green in water and real samples
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              6129
_journal_page_last               6134
_journal_paper_doi               10.1039/C9RA10870J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '0.25(C64 H32 O40 Tb4), H2 O, 0.5(H6 O2)'
_chemical_formula_sum            'C16 H13 O12 Tb'
_chemical_formula_weight         556.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1988(18)
_cell_length_b                   13.161(3)
_cell_length_c                   14.406(3)
_cell_measurement_reflns_used    7008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1601
_cell_measurement_theta_min      2.0960
_cell_volume                     1744.1(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17928
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.105
_diffrn_reflns_theta_min         3.912
_exptl_absorpt_coefficient_mu    4.124
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+3.2718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3093
_reflns_number_total             3317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra10870j2.cif
_cod_data_source_block           du_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7239911--7239913.cif.
;
_cod_database_code               7239913
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H,H,H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.01
 H6-H6_$1
 1.39 with sigma of 0.01
3. Others
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
4.a Riding coordinates:
 O7(H7A), O8(H8A,H8B,H8C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Tb1 Tb 0.250000 0.000000 0.59552(2) 0.01575(6) Uani 1 2 d S T P
O1 O 0.6997(2) 0.39098(13) 0.23025(12) 0.0245(3) Uani 1 1 d . . .
O2 O 0.5303(3) 0.50695(14) 0.20696(16) 0.0334(5) Uani 1 1 d . . .
O3 O 0.3938(2) 0.14073(13) 0.55882(13) 0.0282(4) Uani 1 1 d . . .
O4 O 0.5699(2) 0.11119(15) 0.45741(16) 0.0371(5) Uani 1 1 d . . .
O5 O 0.250000 0.500000 0.5135(2) 0.0277(6) Uani 1 2 d S T P
O6 O 0.250000 0.000000 0.4163(3) 0.0518(12) Uani 1 2 d DS T P
O7 O -0.0737(4) 0.250000 0.250000 0.0607(10) Uani 1 2 d S T P
H7A H -0.128027 0.301540 0.243090 0.091 Uiso 1 1 d R . .
C1 C 0.5824(3) 0.43512(17) 0.25399(16) 0.0238(4) Uani 1 1 d . . .
C2 C 0.5060(2) 0.40057(16) 0.34020(15) 0.0204(4) Uani 1 1 d . . .
C3 C 0.5314(2) 0.30384(16) 0.37640(15) 0.0207(4) Uani 1 1 d . . .
H3 H 0.597097 0.260333 0.347635 0.025 Uiso 1 1 calc R . .
C4 C 0.4574(2) 0.27293(15) 0.45607(15) 0.0186(4) Uani 1 1 d . . .
C5 C 0.3616(2) 0.33932(16) 0.49998(16) 0.0221(4) Uani 1 1 d . . .
H5 H 0.312596 0.319097 0.553349 0.027 Uiso 1 1 calc R . .
C6 C 0.3396(3) 0.43572(16) 0.46371(15) 0.0212(4) Uani 1 1 d . . .
C7 C 0.4101(3) 0.46675(17) 0.38363(17) 0.0235(4) Uani 1 1 d . . .
H7 H 0.393402 0.531128 0.359249 0.028 Uiso 1 1 calc R . .
C8 C 0.4767(3) 0.16687(17) 0.49328(14) 0.0199(4) Uani 1 1 d . . .
O8 O 0.2003(9) 0.1982(9) 0.3064(10) 0.150(5) Uani 0.5 1 d . . .
H8A H 0.107944 0.199676 0.304767 0.226 Uiso 0.5 1 d R . .
H8B H 0.231504 0.237036 0.263857 0.226 Uiso 0.5 1 d R . .
H8C H 0.228594 0.138106 0.295217 0.226 Uiso 0.5 1 d R . .
H6 H 0.3250(14) -0.006(8) 0.3824(13) 0.226 Uiso 1 1 d DR . .
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'
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
O1 Tb1 O1 75.68(9) 7_566 8_656
O1 Tb1 O2 68.64(7) 7_566 8_656
O1 Tb1 O2 51.86(6) 8_656 8_656
O1 Tb1 O2 51.86(6) 7_566 7_566
O1 Tb1 O2 68.64(7) 8_656 7_566
O1 Tb1 O6 142.16(4) 8_656 .
O1 Tb1 O6 142.16(4) 7_566 .
O1 Tb1 C1 69.41(7) 8_656 7_566
O1 Tb1 C1 69.41(7) 7_566 8_656
O1 Tb1 C1 26.01(6) 7_566 7_566
O1 Tb1 C1 26.01(6) 8_656 8_656
O2 Tb1 O2 103.13(11) 8_656 7_566
O2 Tb1 O6 128.44(6) 7_566 .
O2 Tb1 O6 128.44(6) 8_656 .
O2 Tb1 C1 25.86(6) 7_566 7_566
O2 Tb1 C1 85.16(8) 7_566 8_656
O2 Tb1 C1 25.86(6) 8_656 8_656
O2 Tb1 C1 85.16(8) 8_656 7_566
O3 Tb1 O1 122.34(6) . 8_656
O3 Tb1 O1 122.34(6) 2 7_566
O3 Tb1 O1 79.78(6) 2 8_656
O3 Tb1 O1 79.78(6) . 7_566
O3 Tb1 O2 70.71(6) . 8_656
O3 Tb1 O2 127.71(6) 2 8_656
O3 Tb1 O2 70.71(6) 2 7_566
O3 Tb1 O2 127.71(6) . 7_566
O3 Tb1 O3 153.84(9) . 2
O3 Tb1 O4 91.21(7) . 5_656
O3 Tb1 O4 80.29(8) 2 5_656
O3 Tb1 O4 91.21(7) 2 6_556
O3 Tb1 O4 80.29(8) . 6_556
O3 Tb1 O6 76.92(5) 2 .
O3 Tb1 O6 76.92(5) . .
O3 Tb1 C1 104.30(6) . 7_566
O3 Tb1 C1 104.30(6) 2 8_656
O3 Tb1 C1 96.39(7) 2 7_566
O3 Tb1 C1 96.39(7) . 8_656
O4 Tb1 O1 76.04(7) 6_556 7_566
O4 Tb1 O1 76.04(7) 5_656 8_656
O4 Tb1 O1 139.14(8) 5_656 7_566
O4 Tb1 O1 139.14(8) 6_556 8_656
O4 Tb1 O2 137.31(7) 5_656 7_566
O4 Tb1 O2 137.31(7) 6_556 8_656
O4 Tb1 O2 70.76(8) 5_656 8_656
O4 Tb1 O2 70.76(8) 6_556 7_566
O4 Tb1 O4 141.94(11) 6_556 5_656
O4 Tb1 O6 70.97(6) 5_656 .
O4 Tb1 O6 70.97(6) 6_556 .
O4 Tb1 C1 145.30(7) 5_656 7_566
O4 Tb1 C1 72.19(8) 5_656 8_656
O4 Tb1 C1 72.19(8) 6_556 7_566
O4 Tb1 C1 145.30(7) 6_556 8_656
O6 Tb1 C1 142.34(5) . 8_656
O6 Tb1 C1 142.34(5) . 7_566
C1 Tb1 C1 75.32(10) 8_656 7_566
C1 O1 Tb1 96.05(13) . 7_665
C1 O2 Tb1 90.57(16) . 7_665
C8 O3 Tb1 136.70(16) . .
C8 O4 Tb1 174.34(18) . 5_656
C6 O5 C6 117.4(3) 2_565 .
Tb1 O6 H6 125.1(11) . .
Tb1 O6 H6 125.1(11) . 2
H6 O6 H6 110(2) . 2
H7A O7 H7A 107.8 . 4
O1 C1 Tb1 57.94(11) . 7_665
O1 C1 C2 118.8(2) . .
O2 C1 Tb1 63.56(14) . 7_665
O2 C1 O1 121.4(2) . .
O2 C1 C2 119.7(2) . .
C2 C1 Tb1 175.69(17) . 7_665
C3 C2 C1 120.5(2) . .
C7 C2 C1 118.78(19) . .
C7 C2 C3 120.7(2) . .
C2 C3 H3 120.3 . .
C4 C3 C2 119.46(19) . .
C4 C3 H3 120.3 . .
C3 C4 C8 120.38(18) . .
C5 C4 C3 119.96(19) . .
C5 C4 C8 119.63(18) . .
C4 C5 H5 120.2 . .
C6 C5 C4 119.7(2) . .
C6 C5 H5 120.2 . .
O5 C6 C5 116.8(2) . .
O5 C6 C7 122.1(2) . .
C7 C6 C5 121.0(2) . .
C2 C7 H7 120.4 . .
C6 C7 C2 119.2(2) . .
C6 C7 H7 120.4 . .
O3 C8 C4 116.60(19) . .
O4 C8 O3 124.6(2) . .
O4 C8 C4 118.74(19) . .
H8A O8 H8B 107.7 . .
H8A O8 H8C 108.8 . .
H8B O8 H8C 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.4577(17) 8_656
Tb1 O1 2.4577(17) 7_566
Tb1 O2 2.582(2) 8_656
Tb1 O2 2.582(2) 7_566
Tb1 O3 2.3366(18) 2
Tb1 O3 2.3366(18) .
Tb1 O4 2.3384(18) 6_556
Tb1 O4 2.3384(18) 5_656
Tb1 O6 2.583(4) .
Tb1 C1 2.884(2) 8_656
Tb1 C1 2.884(2) 7_566
O1 C1 1.272(3) .
O2 C1 1.258(3) .
O3 C8 1.262(3) .
O4 C8 1.240(3) .
O5 C6 1.382(3) 2_565
O5 C6 1.382(3) .
O6 H6 0.849(10) .
O6 H6 0.849(10) 2
O7 H7A 0.8485 .
O7 H7A 0.8485 4
C1 C2 1.498(3) .
C2 C3 1.395(3) .
C2 C7 1.389(3) .
C3 H3 0.9300 .
C3 C4 1.395(3) .
C4 C5 1.393(3) .
C4 C8 1.506(3) .
C5 H5 0.9300 .
C5 C6 1.387(3) .
C6 C7 1.385(3) .
C7 H7 0.9300 .
O8 H8A 0.8502 .
O8 H8B 0.8478 .
O8 H8C 0.8479 .
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
Tb1 O1 C1 O2 3.0(3) 7_665
Tb1 O1 C1 C2 -176.66(19) 7_665
Tb1 O2 C1 O1 -2.9(3) 7_665
Tb1 O2 C1 C2 176.8(2) 7_665
Tb1 O3 C8 O4 -45.3(4) .
Tb1 O3 C8 C4 133.6(2) .
O1 C1 C2 C3 -21.2(3) .
O1 C1 C2 C7 158.4(2) .
O2 C1 C2 C3 159.1(2) .
O2 C1 C2 C7 -21.3(4) .
O5 C6 C7 C2 175.8(2) .
C1 C2 C3 C4 -179.2(2) .
C1 C2 C7 C6 -179.6(2) .
C2 C3 C4 C5 -1.4(4) .
C2 C3 C4 C8 176.5(2) .
C3 C2 C7 C6 0.0(4) .
C3 C4 C5 C6 0.4(4) .
C3 C4 C8 O3 -171.9(2) .
C3 C4 C8 O4 7.0(4) .
C4 C5 C6 O5 -176.2(2) .
C4 C5 C6 C7 0.8(4) .
C5 C4 C8 O3 6.1(3) .
C5 C4 C8 O4 -175.0(2) .
C5 C6 C7 C2 -1.1(4) .
C6 O5 C6 C5 -143.3(2) 2_565
C6 O5 C6 C7 39.70(19) 2_565
C7 C2 C3 C4 1.2(4) .
C8 C4 C5 C6 -177.6(2) .
