Solvent-induced terbium metal-organic frameworks for highly selective detection of manganese(ii) ions.
Wang, Yutong; Wang, Xia; Zhang, Kailiang; Wang, Xiaokang; Xin, Xuelian; Fan, Weidong; Dai, Fangna; Han, Yinfeng; Sun, Daofeng; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2569–2573; doi:10.1039/c9dt00006b

data_7048729
_publ_section_title
;
 Solvent-induced terbium metal-organic frameworks for highly selective
 detection of manganese(ii) ions.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2569
_journal_page_last               2573
_journal_paper_doi               10.1039/c9dt00006b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C15 H12 O9 S3 Tb'
_chemical_formula_sum            'C15 H12 O9 S3 Tb'
_chemical_formula_weight         591.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-21 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                82.040(4)
_cell_angle_beta                 74.628(5)
_cell_angle_gamma                75.679(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7585(4)
_cell_length_b                   9.7690(5)
_cell_length_c                   13.2627(7)
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    280.21(10)
_cell_measurement_theta_max      70.4500
_cell_measurement_theta_min      4.6560
_cell_volume                     936.27(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.21(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -32.00  71.00   1.00    1.00    --    0.00  77.00 -60.00  103
  2  \w    -69.00  22.00   1.00    1.00    --    0.00 -57.00-180.00   91
  3  \w     27.00 127.00   1.00    1.00    --   54.00  38.00 -60.00  100
  4  \w    -19.00  81.00   1.00    1.00    --   54.00 -38.00   0.00  100
  5  \w     32.00 123.00   1.00    1.00    --   54.00  57.00 -30.00   91
  6  \w    -19.00  81.00   1.00    1.00    --   54.00 -38.00 120.00  100
  7  \w     23.00 112.00   1.00    1.00    --   54.00-125.00  60.00   89
  8  \w    -17.00  86.00   1.00    1.00    --   54.00 -77.00-180.00  103
  9  \w     23.00 112.00   1.00    1.00    --   54.00-125.00-180.00   89
 10  \w     85.00 178.00   1.00    1.00    --  108.00  50.00 -30.00   93
 11  \w     85.00 127.00   1.00    1.00    --  108.00  63.00  90.00   42
 12  \w     82.00 123.00   1.00    1.00    --  108.00  38.00-120.00   41
 13  \w     85.00 178.00   1.00    1.00    --  108.00  38.00  60.00   93
 14  \w     44.00 120.00   1.00    1.00    --  108.00 -63.00 -30.00   76
 15  \w     73.00 115.00   1.00    1.00    --  108.00-111.00   0.00   42
 16  \w     42.00  68.00   1.00    1.00    --  108.00-111.00   0.00   26
 17  \w     46.00 124.00   1.00    1.00    --  108.00 -50.00  60.00   78
 18  \w     37.00  88.00   1.00    1.00    --  108.00-111.00 -30.00   51
 19  \w     84.00 149.00   1.00    1.00    --  108.00 178.00   0.00   65
 20  \w    152.00 178.00   1.00    1.00    --  108.00  77.00   0.00   26
 21  \w     83.00 132.00   1.00    1.00    --  108.00  77.00   0.00   49
 22  \w     61.00 136.00   1.00    1.00    --  108.00 -91.00  90.00   75
 23  \w    130.00 169.00   1.00    1.00    --  108.00  63.00  90.00   39
 24  \w     90.00 166.00   1.00    1.00    --  108.00  77.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444321000
_diffrn_orient_matrix_UB_12      0.0340035000
_diffrn_orient_matrix_UB_13      0.0990714000
_diffrn_orient_matrix_UB_21      0.1345478000
_diffrn_orient_matrix_UB_22      0.0875802000
_diffrn_orient_matrix_UB_23      -0.0686837000
_diffrn_orient_matrix_UB_31      -0.1565227000
_diffrn_orient_matrix_UB_32      0.1335125000
_diffrn_orient_matrix_UB_33      0.0082919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6513
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.058
_diffrn_reflns_theta_max         67.058
_diffrn_reflns_theta_min         4.686
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_refine_diff_density_max         1.865
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+0.6111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3074
_reflns_number_total             3316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00006b2.cif
_cod_data_source_block           UPC-37
_cod_depositor_comments
'Adding full bibliography for 7048728--7048729.cif.'
_cod_database_code               7048729
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N S Tb'
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O6(H6A,H6B), O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C4(H4), C8(H8), C12(H12), C13(H13)
;
_shelx_res_checksum              63071
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.928
_oxdiff_exptl_absorpt_empirical_full_min 0.537