Improved luminescence properties by the self-assembly of lanthanide compounds with a 1-D chain structure for the sensing of CH3COOH and toxic HS− anions
Xu, Yuan-Yi; Chen, Peng; Gao, Ting; Li, Hong-Feng; Yan, Peng-Fei; CrystEngComm 21 (2019) 5965–; doi:10.1039/C9CE01077G

data_7233657
_publ_section_title
;
 Improved luminescence properties by the self-assembly of lanthanide
 compounds with a 1-D chain structure for the sensing of CH3COOH and toxic
 HS&#x2212; anions
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5965
_journal_paper_doi               10.1039/C9CE01077G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C28 H22 F6 Gd N O7 S2'
_chemical_formula_sum            'C28 H22 F6 Gd N O7 S2'
_chemical_formula_weight         819.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-01-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-15 deposited with the CCDC.    2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.120(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4224(8)
_cell_length_b                   16.1333(9)
_cell_length_c                   21.6118(12)
_cell_measurement_reflns_used    3994
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1325
_cell_measurement_theta_min      3.1270
_cell_volume                     6255.7(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   46.00   75.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103  178.0000    0.0000 29

  2 omega  -93.00  -35.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040 -178.0000   90.0000 58

  3 omega  -62.00   37.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   19.0000  150.0000 99

  4 omega  -13.00   50.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   57.0000  -30.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0055405000
_diffrn_orient_matrix_UB_12      -0.0209672000
_diffrn_orient_matrix_UB_13      -0.0296000000
_diffrn_orient_matrix_UB_21      0.0326249000
_diffrn_orient_matrix_UB_22      0.0188387000
_diffrn_orient_matrix_UB_23      -0.0057970000
_diffrn_orient_matrix_UB_31      0.0216375000
_diffrn_orient_matrix_UB_32      -0.0337094000
_diffrn_orient_matrix_UB_33      0.0150130000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12978
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+51.6781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                4154
_reflns_number_total             5508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce01077g2.cif
_cod_data_source_block           20161107-xyy-48
_cod_depositor_comments          'Adding full bibliography for 7233657.cif.'
_cod_database_code               7233657
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S1, C0AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C2, C3
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C25(H25), C20(H20), C13(H13), C21(H21), C23(H23), C1(H1A),
 C16(H16), C2(H2), C22(H22), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'