A stable LnMOF as a highly efficient and selective luminescent sensor for detecting malachite green in water and real samples
Wang, Xue-Ting; Wei, Wei; Zhang, Kai; Du, Shao-Wu; RSC Advances 10 (2020) 6129–6134; doi:10.1039/C9RA10870J

data_7239911
_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
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_refine_diff_density_rms         0.102
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_refine_ls_hydrogen_treatment    mixed
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_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/[\s^2^(Fo^2^)+(0.0173P)^2^+2.6345P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              29562
_olex2_submission_special_instructions 'No special instructions were received'