#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:48:22 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239911.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_7239911
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 Gd4 O40), H2 O, 0.5(H6 O2)'
_chemical_formula_sum            'C16 H13 Gd O12'
_chemical_formula_weight         554.51
_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                   9.1964(18)
_cell_length_b                   13.197(3)
_cell_length_c                   14.447(3)
_cell_measurement_reflns_used    7463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1141
_cell_measurement_theta_min      2.6277
_cell_volume                     1753.4(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 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_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       -17
_diffrn_reflns_number            18298
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.016
_diffrn_reflns_theta_min         3.905
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.523
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0173P)²+2.6345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3122
_reflns_number_total             3311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra10870j2.cif
_cod_data_source_block           du
_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               7239911
_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
Gd1 Gd 0.250000 0.000000 0.59592(2) 0.01487(4) Uani 1 2 d S T P
O1 O 0.69941(16) 0.39091(11) 0.23110(10) 0.0236(3) Uani 1 1 d . . .
O2 O 0.5298(2) 0.50627(12) 0.20757(13) 0.0323(4) Uani 1 1 d . . .
O3 O 0.39492(18) 0.14174(10) 0.55953(11) 0.0269(3) Uani 1 1 d . . .
O4 O 0.5692(2) 0.11190(12) 0.45720(13) 0.0363(4) Uani 1 1 d . . .
O5 O 0.250000 0.500000 0.51370(15) 0.0263(5) Uani 1 2 d S T P
O6 O 0.250000 0.000000 0.4166(2) 0.0498(8) Uani 1 2 d DS T P
O7 O -0.0748(4) 0.250000 0.250000 0.0592(9) Uani 1 2 d S T P
H7A H -0.129187 0.301540 0.243090 0.089 Uiso 1 1 d R . .
C1 C 0.5821(2) 0.43469(14) 0.25455(14) 0.0222(3) Uani 1 1 d . . .
C2 C 0.5054(2) 0.40025(13) 0.34047(13) 0.0194(3) Uani 1 1 d . . .
C3 C 0.5305(2) 0.30393(13) 0.37660(13) 0.0195(3) Uani 1 1 d . . .
H3 H 0.595713 0.260301 0.347713 0.023 Uiso 1 1 calc R . .
C4 C 0.4573(2) 0.27340(12) 0.45635(12) 0.0178(3) Uani 1 1 d . . .
C5 C 0.3614(2) 0.33951(13) 0.50006(13) 0.0206(3) Uani 1 1 d . . .
H5 H 0.312201 0.319238 0.553177 0.025 Uiso 1 1 calc R . .
C6 C 0.3394(2) 0.43584(13) 0.46400(13) 0.0199(3) Uani 1 1 d . . .
C7 C 0.4097(2) 0.46646(13) 0.38393(14) 0.0217(3) Uani 1 1 d . . .
H7 H 0.392992 0.530623 0.359514 0.026 Uiso 1 1 calc R . .
C8 C 0.4767(2) 0.16743(13) 0.49368(12) 0.0192(3) Uani 1 1 d . . .
O8 O 0.2015(8) 0.2008(7) 0.3060(7) 0.145(4) Uani 0.5 1 d . . .
H8A H 0.109098 0.202250 0.304376 0.217 Uiso 0.5 1 d R . .
H8B H 0.232658 0.239610 0.263466 0.217 Uiso 0.5 1 d R . .
H8C H 0.229748 0.140680 0.294826 0.217 Uiso 0.5 1 d R . .
H6 H 0.3252(10) -0.005(6) 0.3828(13) 0.217 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'
Gd Gd -0.1653 3.9035 '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'
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 Gd1 O1 75.53(7) 7_566 8_656
O1 Gd1 O2 68.67(6) 7_566 8_656
O1 Gd1 O2 51.61(5) 7_566 7_566
O1 Gd1 O2 51.61(5) 8_656 8_656
O1 Gd1 O2 68.67(6) 8_656 7_566
O1 Gd1 O6 142.24(4) 7_566 .
O1 Gd1 O6 142.24(4) 8_656 .
O1 Gd1 C1 25.86(5) 8_656 8_656
O1 Gd1 C1 69.39(6) 8_656 7_566
O1 Gd1 C1 69.39(6) 7_566 8_656
O1 Gd1 C1 25.86(5) 7_566 7_566
O2 Gd1 O2 102.97(9) 8_656 7_566
O2 Gd1 O6 128.52(4) 7_566 .
O2 Gd1 O6 128.52(4) 8_656 .
O2 Gd1 C1 25.78(5) 7_566 7_566
O2 Gd1 C1 85.09(6) 8_656 7_566
O2 Gd1 C1 85.09(6) 7_566 8_656
O2 Gd1 C1 25.78(5) 8_656 8_656
O3 Gd1 O1 122.18(5) . 8_656
O3 Gd1 O1 122.18(5) 2 7_566
O3 Gd1 O1 79.65(5) 2 8_656
O3 Gd1 O1 79.65(5) . 7_566
O3 Gd1 O2 70.82(5) 2 7_566
O3 Gd1 O2 70.82(5) . 8_656
O3 Gd1 O2 127.34(5) . 7_566
O3 Gd1 O2 127.34(5) 2 8_656
O3 Gd1 O3 154.21(8) 2 .
O3 Gd1 O6 77.11(4) 2 .
O3 Gd1 O6 77.11(4) . .
O3 Gd1 C1 96.40(6) 2 7_566
O3 Gd1 C1 104.00(5) 2 8_656
O3 Gd1 C1 104.00(5) . 7_566
O3 Gd1 C1 96.40(6) . 8_656
O4 Gd1 O1 76.05(6) 5_656 8_656
O4 Gd1 O1 76.05(6) 6_556 7_566
O4 Gd1 O1 139.18(6) 5_656 7_566
O4 Gd1 O1 139.18(6) 6_556 8_656
O4 Gd1 O2 137.37(6) 5_656 7_566
O4 Gd1 O2 137.37(6) 6_556 8_656
O4 Gd1 O2 70.77(7) 6_556 7_566
O4 Gd1 O2 70.77(7) 5_656 8_656
O4 Gd1 O3 80.13(6) 5_656 2
O4 Gd1 O3 91.48(6) 5_656 .
O4 Gd1 O3 91.47(6) 6_556 2
O4 Gd1 O3 80.13(6) 6_556 .
O4 Gd1 O4 141.92(9) 6_556 5_656
O4 Gd1 O6 70.96(5) 6_556 .
O4 Gd1 O6 70.96(5) 5_656 .
O4 Gd1 C1 72.21(6) 6_556 7_566
O4 Gd1 C1 145.30(6) 5_656 7_566
O4 Gd1 C1 72.21(6) 5_656 8_656
O4 Gd1 C1 145.30(6) 6_556 8_656
O6 Gd1 C1 142.35(4) . 8_656
O6 Gd1 C1 142.35(4) . 7_566
C1 Gd1 C1 75.30(8) 8_656 7_566
C1 O1 Gd1 96.07(11) . 7_665
C1 O2 Gd1 90.74(13) . 7_665
C8 O3 Gd1 136.07(13) . .
C8 O4 Gd1 173.84(15) . 5_656
C6 O5 C6 117.4(2) . 2_565
Gd1 O6 H6 125.2(11) . .
Gd1 O6 H6 125.2(11) . 2
H6 O6 H6 110(2) . 2
H7A O7 H7A 108.0 . 4
O1 C1 Gd1 58.07(9) . 7_665
O1 C1 C2 118.88(16) . .
O2 C1 Gd1 63.49(11) . 7_665
O2 C1 O1 121.50(18) . .
O2 C1 C2 119.62(18) . .
C2 C1 Gd1 175.83(14) . 7_665
C3 C2 C1 120.60(16) . .
C7 C2 C1 118.80(16) . .
C7 C2 C3 120.60(16) . .
C2 C3 H3 120.2 . .
C2 C3 C4 119.55(16) . .
C4 C3 H3 120.2 . .
C3 C4 C8 120.41(15) . .
C5 C4 C3 120.00(15) . .
C5 C4 C8 119.55(15) . .
C4 C5 H5 120.1 . .
C6 C5 C4 119.72(17) . .
C6 C5 H5 120.1 . .
O5 C6 C5 116.93(16) . .
O5 C6 C7 122.20(16) . .
C7 C6 C5 120.81(16) . .
C2 C7 H7 120.4 . .
C6 C7 C2 119.30(16) . .
C6 C7 H7 120.4 . .
O3 C8 C4 116.69(15) . .
O4 C8 O3 124.86(17) . .
O4 C8 C4 118.45(16) . .
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
Gd1 O1 2.4705(14) 8_656
Gd1 O1 2.4705(14) 7_566
Gd1 O2 2.5904(18) 8_656
Gd1 O2 2.5904(18) 7_566
Gd1 O3 2.3562(15) 2
Gd1 O3 2.3562(15) .
Gd1 O4 2.3525(15) 6_556
Gd1 O4 2.3525(15) 5_656
Gd1 O6 2.590(3) .
Gd1 C1 2.8945(19) 8_656
Gd1 C1 2.8945(19) 7_566
O1 C1 1.269(2) .
O2 C1 1.259(2) .
O3 C8 1.259(2) .
O4 C8 1.241(2) .
O5 C6 1.381(2) .
O5 C6 1.381(2) 2_565
O6 H6 0.850(10) .
O6 H6 0.850(10) 2
O7 H7A 0.8499 .
O7 H7A 0.8499 4
C1 C2 1.498(3) .
C2 C3 1.393(2) .
C2 C7 1.390(3) .
C3 H3 0.9300 .
C3 C4 1.394(2) .
C4 C5 1.392(2) .
C4 C8 1.509(2) .
C5 H5 0.9300 .
C5 C6 1.389(2) .
C6 C7 1.386(3) .
C7 H7 0.9300 .
O8 H8A 0.8500 .
O8 H8B 0.8499 .
O8 H8C 0.8500 .
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
Gd1 O1 C1 O2 3.0(2) 7_665
Gd1 O1 C1 C2 -176.70(15) 7_665
Gd1 O2 C1 O1 -2.8(2) 7_665
Gd1 O2 C1 C2 176.85(16) 7_665
Gd1 O3 C8 O4 -45.7(3) .
Gd1 O3 C8 C4 133.30(16) .
O1 C1 C2 C3 -21.4(3) .
O1 C1 C2 C7 158.09(19) .
O2 C1 C2 C3 158.9(2) .
O2 C1 C2 C7 -21.6(3) .
O5 C6 C7 C2 175.88(18) .
C1 C2 C3 C4 -179.66(18) .
C1 C2 C7 C6 -179.29(19) .
C2 C3 C4 C5 -0.9(3) .
C2 C3 C4 C8 176.65(18) .
C3 C2 C7 C6 0.2(3) .
C3 C4 C5 C6 -0.2(3) .
C3 C4 C8 O3 -172.22(19) .
C3 C4 C8 O4 6.8(3) .
C4 C5 C6 O5 -176.04(17) .
C4 C5 C6 C7 1.2(3) .
C5 C4 C8 O3 5.3(3) .
C5 C4 C8 O4 -175.6(2) .
C5 C6 C7 C2 -1.2(3) .
C6 O5 C6 C5 -143.3(2) 2_565
C6 O5 C6 C7 39.49(16) 2_565
C7 C2 C3 C4 0.9(3) .
C8 C4 C5 C6 -177.72(18) .
