Enhanced luminescence and tunable magnetic properties of lanthanide coordination polymers based on fluorine substitution and phenanthroline ligand
Feng, Xun; Shang, Yapei; Zhang, Heng; Li, Rongfang; Wang, Weizhou; Zhang, Daoming; Wang, Liya; Li, Zhongjun; RSC Advances 9 (2019) 16328–; doi:10.1039/C9RA01574D

data_7232835
_publ_section_title
;
 Enhanced luminescence and tunable magnetic properties of lanthanide
 coordination polymers based on fluorine substitution and phenanthroline
 ligand
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              16328
_journal_paper_doi               10.1039/C9RA01574D
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         '0.06(C152 Dy6 F32 N12 O44)'
_chemical_formula_sum            'C9.5 Dy0.375 F2 N0.75 O2.75'
_chemical_formula_weight         267.54
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc21mttb
_audit_creation_date             2016-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2019-02-07 deposited with the CCDC.    2019-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.954(3)
_cell_angle_beta                 106.671(3)
_cell_angle_gamma                106.149(4)
_cell_formula_units_Z            16
_cell_length_a                   14.9346(6)
_cell_length_b                   15.1836(6)
_cell_length_c                   17.8339(7)
_cell_measurement_reflns_used    14614
_cell_measurement_theta_max      27.9450
_cell_measurement_theta_min      3.6690
_cell_volume                     3672.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9839
_diffrn_measured_fraction_theta_max 0.8379
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -81.00   3.00   1.00    5.90    --  -13.48 -57.00 -90.00   84
  2  \w    -85.00  11.00   1.00    5.90    --  -13.48 -19.00   0.00   96
  3  \w    -19.00  24.00   1.00    5.90    --  -13.48 -99.00 150.00   43
  4  \w    -62.00  13.00   1.00    5.90    --  -13.48 -77.00  30.00   75
  5  \w    -50.00  37.00   1.00    5.90    --   14.49 -77.00 -90.00   87
  6  \w     -8.00  68.00   1.00    5.90    --   14.49   0.00 -90.00   76
  7  \w     -2.00  80.00   1.00    5.90    --   14.49  57.00 150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444807000
_diffrn_orient_matrix_UB_12      0.0134987000
_diffrn_orient_matrix_UB_13      0.0322666000
_diffrn_orient_matrix_UB_21      -0.0232026000
_diffrn_orient_matrix_UB_22      -0.0308860000
_diffrn_orient_matrix_UB_23      0.0217952000
_diffrn_orient_matrix_UB_31      0.0143384000
_diffrn_orient_matrix_UB_32      -0.0359519000
_diffrn_orient_matrix_UB_33      -0.0159313000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42513
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.9355
_exptl_crystal_F_000             2032.8868
_refine_diff_density_max         3.5168
_refine_diff_density_min         -3.9414
_refine_diff_density_rms         0.3152
_refine_ls_d_res_high            0.7460
_refine_ls_d_res_low             5.9912
_refine_ls_goodness_of_fit_ref   0.9897
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         15521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9897
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          10.5635
_refine_ls_shift/su_mean         0.2215
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                11126
_reflns_number_total             15521
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra01574d2.cif
_cod_data_source_block           exp_81
_cod_database_code               7232835
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.13
_olex2_refinement_description    block
_olex2_date_sample_data_collection 2016-09-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.737
_oxdiff_exptl_absorpt_empirical_full_min 0.211