A series of luminescent Lnlll-based coordination polymers: Syntheses, structures and luminescent properties
Zhao, Xiaoqing; Zhang, Fenhang; Liu, Yajun; Zhao, Tianhao; Zhao, Hongyan; Xiang, Shuo; Li, Yunchun; Inorganica Chimica Acta 504 (2020) 119459–; doi:10.1016/j.ica.2020.119459

data_1565252
_publ_section_title
;
 A series of luminescent Lnlll-based coordination polymers: Syntheses,
 structures and luminescent properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119459
_journal_paper_doi               10.1016/j.ica.2020.119459
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety         'C18 H13 Cl3 Dy N3 O8'
_chemical_formula_sum            'C18 H13 Cl3 Dy N3 O8'
_chemical_formula_weight         668.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                112.086(7)
_cell_angle_beta                 112.658(5)
_cell_angle_gamma                91.941(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6545(6)
_cell_length_b                   11.6390(9)
_cell_length_c                   11.9233(6)
_cell_measurement_reflns_used    3674
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      28.9580
_cell_measurement_theta_min      3.4950
_cell_volume                     1120.37(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_environment      N~2~
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -42.00   53.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000  150.0000 95

  2 omega  -83.00   12.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   30.0000 95

  3 omega  -25.00   24.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -90.0000 49

  4 omega  -29.00   26.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000  -60.0000 55

  5 omega    0.00   86.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000  -60.0000 86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0041037000
_diffrn_orient_matrix_UB_12      0.0649661000
_diffrn_orient_matrix_UB_13      0.0215513000
_diffrn_orient_matrix_UB_21      0.0264988000
_diffrn_orient_matrix_UB_22      0.0067156000
_diffrn_orient_matrix_UB_23      0.0669466000
_diffrn_orient_matrix_UB_31      0.0768683000
_diffrn_orient_matrix_UB_32      0.0160401000
_diffrn_orient_matrix_UB_33      0.0104314000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.797
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       needle
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0787P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6113
_reflns_number_total             6904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119459.cif
_cod_data_source_block           170228_s2_zxq_8
_cod_original_cell_volume        1120.37(14)
_cod_database_code               1565252
_shelx_estimated_absorpt_t_max   0.521
_shelx_estimated_absorpt_t_min   0.455
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5897(10)
 0.4103(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C16(H16),
 C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'