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_7232833
_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         'C75 H31 F20 N6 O21 Yb3'
_chemical_formula_sum            'C75 H31 F20 N6 O21 Yb3'
_chemical_formula_weight         2251.18
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc21mtxf
_audit_creation_date             2017-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-02-07 deposited with the CCDC.    2019-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                94.076(2)
_cell_angle_beta                 106.643(2)
_cell_angle_gamma                106.280(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8821(4)
_cell_length_b                   15.1295(4)
_cell_length_c                   17.7317(5)
_cell_measurement_reflns_used    14789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5490
_cell_measurement_theta_min      3.6840
_cell_volume                     3621.74(18)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_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    -43.00  30.00   1.00    3.26    --   13.55 -57.00   0.00   73
  2  \w    -11.00  24.00   1.00    3.26    --  -12.53 -99.00  30.00   35
  3  \w    -20.00  48.00   1.00    3.26    --   13.55 -99.00 -30.00   68
  4  \w    -56.00  29.00   1.00    3.26    --   13.55 -38.00  60.00   85
  5  \w     23.00  80.00   1.00    3.26    --   13.55  57.00-150.00   57
  6  \w     -3.00  35.00   1.00    3.26    --   13.55  53.00-158.00   38
  7  \w     45.00  81.00   1.00    3.26    --   13.55 178.00   0.00   36
;
_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      -0.0367930000
_diffrn_orient_matrix_UB_12      0.0032314000
_diffrn_orient_matrix_UB_13      0.0171386000
_diffrn_orient_matrix_UB_21      -0.0306530000
_diffrn_orient_matrix_UB_22      -0.0448537000
_diffrn_orient_matrix_UB_23      -0.0213542000
_diffrn_orient_matrix_UB_31      0.0212560000
_diffrn_orient_matrix_UB_32      -0.0207123000
_diffrn_orient_matrix_UB_33      0.0322646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28964
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.280
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64457
_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_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       block
_exptl_crystal_F_000             2162
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         13150
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0298P)^2^+3.6084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11447
_reflns_number_total             13150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01574d2.cif
_cod_data_source_block           yb
_cod_database_code               7232833
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.382
_shelx_estimated_absorpt_t_min   0.199
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O2W-H2WB = O3W-H3WA = O3W-H3WB
 0.84 with sigma of 0.01
 H1WA-H1WB = H2WA-H2WB = H3WA-H3WB
 1.37 with sigma of 0.01
 C1-O1 \\sim C1'-O2
 with sigma of 0.01
 C1-O2 \\sim C1'-O1
 with sigma of 0.01
 C1-C2 \\sim C1'-C2'
 with sigma of 0.01
 Yb1-H1WA \\sim Yb1-H1WB
 with sigma of 0.01
 Yb2-H2WA \\sim Yb2-H2WB
 with sigma of 0.01
 Yb2-H3WA \\sim Yb2-H3WB
 with sigma of 0.01
3. Rigid bond restraints
 F1, F2, F3, F4, C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) = Uanis(F1')
Uanis(F2) = Uanis(F2')
Uanis(F3) = Uanis(F3')
Uanis(F4) = Uanis(F4')
Uanis(C1) = Uanis(C1')
Uanis(C2) = Uanis(C2')
Uanis(C3) = Uanis(C3')
Uanis(C4) = Uanis(C4')
Uanis(C5) = Uanis(C5')
Uanis(C6) = Uanis(C6')
Uanis(C7) = Uanis(C7')
5. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5)
 C5(0.5) C6(0.5) C7(0.5) H7(0.5) F1'(0.5) F2'(0.5) F3'(0.5) F4'(0.5) C1'(0.5)
 C2'(0.5) C3'(0.5) C4'(0.5) C5'(0.5) C6'(0.5) C7'(0.5) H7'(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C7'(H7'), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48),
 C49(H49), C50(H50), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60),
  C61(H61), C62(H62), C65(H65), C66(H66), C67(H67), C69(H69), C70(H70),
 C72(H72), C73(H73), C74(H74)
6.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C2'(C3',C4',C5',C6',C7')
;
_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.803