A multi-responsive luminescent sensor for organic small-molecule pollutants and metal ions based on a 4d-4f metal-organic framework.
Ma, Huili; Wang, Lu; Chen, Jinghuo; Zhang, Xuejing; Wang, Liang; Xu, Na; Yang, Guangming; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3526–3534; doi:10.1039/c7dt00159b

data_7041981
_publ_section_title
;
 A multi-responsive luminescent sensor for organic small-molecule
 pollutants and metal ions based on a 4d-4f metal-organic framework.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3526
_journal_page_last               3534
_journal_paper_doi               10.1039/c7dt00159b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C62 H44 Ag3 Gd3 N10 O31'
_chemical_formula_sum            'C62 H44 Ag3 Gd3 N10 O31'
_chemical_formula_weight         2220.43
_chemical_name_systematic
;
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-01-14 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.967(4)
_cell_angle_beta                 101.905(5)
_cell_angle_gamma                91.809(3)
_cell_formula_units_Z            2
_cell_length_a                   12.694(3)
_cell_length_b                   12.948(3)
_cell_length_c                   23.498(6)
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3653.9(15)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9726
              2theta: -15.0629
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9726
              2theta: -15.0629
scan:
    Number of images: 200
               Slice: -105.0000 - -5.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9726
              2theta: -15.0629
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.066459
_diffrn_orient_matrix_UB_12      -0.008718
_diffrn_orient_matrix_UB_13      -0.045136
_diffrn_orient_matrix_UB_21      0.034070
_diffrn_orient_matrix_UB_22      0.067858
_diffrn_orient_matrix_UB_23      0.024806
_diffrn_orient_matrix_UB_31      0.030774
_diffrn_orient_matrix_UB_32      -0.013031
_diffrn_orient_matrix_UB_33      0.030077
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29820
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       needle
_exptl_crystal_F_000             2134
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.863
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         12465
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0471
_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/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                9648
_reflns_number_total             12465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00159b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 7041981--7041982.cif.
;
_cod_original_cell_volume        3653.7(14)
_cod_database_code               7041981
_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. Restrained distances
 O12_$1-O1
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(O28)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 O29(H29A,H29B), O28(H28A,H28B)
4.b Rotating group:
 O25(H25A,H25B), O31(H31A,H31B), O27(H27A,H27B), O26(H26A,H26B), O30(H30A,H30B)
4.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C13(H13), C44(H44), C38(H38), C14(H14), C37(H37), C50(H50),
 C10(H10), C57(H57), C27(H27), C46(H46), C56(H56), C25(H25), C26(H26), C8(H8),
 C32(H32), C49(H49), C15(H15), C9(H9), C45(H45), C2(H2), C39(H39), C33(H33),
 C22(H22), C51(H51), C3(H3), C34(H34), C21(H21), C20(H20), C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'