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_1565254
_publ_section_title
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 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 H14 Cl3 N3 O8 Sm'
_chemical_formula_sum            'C19 H14 Cl3 N3 O8 Sm'
_chemical_formula_weight         669.03
_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                88.000(6)
_cell_angle_beta                 67.275(6)
_cell_angle_gamma                80.259(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6921(6)
_cell_length_b                   11.2346(9)
_cell_length_c                   11.9007(7)
_cell_measurement_reflns_used    4108
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      29.0060
_cell_measurement_theta_min      3.6950
_cell_volume                     1177.34(15)
_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    '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 0.997
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details
;
  1 omega  -11.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   19.0000    0.0000 99

  2 omega  -22.00   13.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -150.0000 35

  3 omega  -22.00   21.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -60.0000 43

  4 omega  -83.00   12.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   60.0000 95

  5 omega  -87.00  -62.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000 -150.0000 25

  6 omega  -42.00   51.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000 -180.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0217280000
_diffrn_orient_matrix_UB_12      -0.0578621000
_diffrn_orient_matrix_UB_13      0.0065076000
_diffrn_orient_matrix_UB_21      0.0129871000
_diffrn_orient_matrix_UB_22      -0.0021775000
_diffrn_orient_matrix_UB_23      -0.0628337000
_diffrn_orient_matrix_UB_31      0.0764146000
_diffrn_orient_matrix_UB_32      -0.0274857000
_diffrn_orient_matrix_UB_33      -0.0137751000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10359
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.263
_diffrn_reflns_theta_min         3.174
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62738
_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_density_diffrn    1.887
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0532P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4734
_reflns_number_total             5371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119459.cif
_cod_data_source_block           160706_s4_zxq_1
_cod_database_code               1565254
_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) groups, All O(H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.88 with sigma of 0.02
 H8A-H8B
 1.46 with sigma of 0.02
 O7-H7
 0.85 with sigma of 0.01
 C19-H7
 1.883788 with sigma of 0.02
 Sm1-H7
 3.060876 with sigma of 0.02
3. Others
 Sof(Cl1')=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'