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_1565253
_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         'C19 H15 Cl3 Eu N3 O8'
_chemical_formula_sum            'C19 H15 Cl3 Eu N3 O8'
_chemical_formula_weight         671.65
_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     direct
_cell_angle_alpha                87.791(8)
_cell_angle_beta                 67.240(12)
_cell_angle_gamma                80.174(9)
_cell_formula_units_Z            2
_cell_length_a                   9.6945(13)
_cell_length_b                   11.2440(9)
_cell_length_c                   11.9536(13)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      28.8510
_cell_measurement_theta_min      3.5190
_cell_volume                     1183.4(3)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_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 0.835
_diffrn_measurement_details
;
  1 omega  -82.00   12.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  -77.0000   30.0000 94

  2 omega  -25.00   24.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  -99.0000  -90.0000 49

  3 omega  -42.00   50.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106   77.0000  150.0000 92

  4 omega  -21.00   29.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -57.0000  -90.0000 50

  5 omega    1.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000  -60.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0361726000
_diffrn_orient_matrix_UB_12      0.0367979000
_diffrn_orient_matrix_UB_13      0.0537154000
_diffrn_orient_matrix_UB_21      -0.0152452000
_diffrn_orient_matrix_UB_22      -0.0522067000
_diffrn_orient_matrix_UB_23      0.0348536000
_diffrn_orient_matrix_UB_31      0.0702884000
_diffrn_orient_matrix_UB_32      -0.0047854000
_diffrn_orient_matrix_UB_33      0.0067005000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10148
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_min         3.175
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89500
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4857
_reflns_number_total             5407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119459.cif
_cod_data_source_block           170228_s2_zxq_9
_cod_original_cell_volume        1183.4(2)
_cod_database_code               1565253
_reflns_odcompleteness_completeness 99.79
_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 O(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-C19 = O8A-C19
 1.4 with sigma of 0.02
 O8-H8A
 0.85 with sigma of 0.01
 O8A-H8AA
 0.85 with sigma of 0.01
 C19-H8A
 1.926821 with sigma of 0.02
 Eu1-H8A
 2.973765 with sigma of 0.02
 C19-H8AA
 1.90696 with sigma of 0.02
 Eu1-H8AA
 3.181819 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8 \\sim O8A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O8) \\sim Ueq, Uanis(O8A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) = Uanis(O8A)
4. Others
 Sof(Cl3')=Sof(H13)=1-FVAR(1)
 Sof(Cl3)=Sof(H17)=FVAR(1)
 Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(O8A)=Sof(H8AA)=1-FVAR(2)
 Sof(O8)=Sof(H8A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
5.a Riding coordinates:
 O7(H7A,H7B)
5.b Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C19(H19D,H19E,H19F)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'