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_7232831
_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 Er3 F20 N6 O21'
_chemical_formula_sum            'C75 H31 Er3 F20 N6 O21'
_chemical_formula_weight         2233.84
_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.cc21mtwd
_audit_creation_date             2016-09-28
_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                93.934(3)
_cell_angle_beta                 106.565(3)
_cell_angle_gamma                106.133(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9184(5)
_cell_length_b                   15.1786(5)
_cell_length_c                   17.7883(6)
_cell_measurement_reflns_used    19462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1490
_cell_measurement_theta_min      3.6690
_cell_volume                     3660.7(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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    -20.00  25.00   1.00    7.35    --  -13.63 -99.00 -30.00   45
  2  \w     -2.00  82.00   1.00    7.35    --   14.57  57.00-180.00   84
  3  \w     -2.00  82.00   1.00    7.35    --   14.57  57.00 -90.00   84
  4  \w     -2.00  82.00   1.00    7.35    --   14.57  57.00 -30.00   84
  5  \w     -2.00  82.00   1.00    7.35    --   14.57  57.00 120.00   84
  6  \w    -53.00  41.00   1.00    7.35    --   14.57 -77.00  30.00   94
  7  \w    -20.00  54.00   1.00    7.35    --   14.57 -99.00-180.00   74
;
_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      0.0440935000
_diffrn_orient_matrix_UB_12      0.0370845000
_diffrn_orient_matrix_UB_13      0.0069610000
_diffrn_orient_matrix_UB_21      0.0274645000
_diffrn_orient_matrix_UB_22      -0.0271223000
_diffrn_orient_matrix_UB_23      0.0208656000
_diffrn_orient_matrix_UB_31      0.0050567000
_diffrn_orient_matrix_UB_32      -0.0178370000
_diffrn_orient_matrix_UB_33      -0.0359531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_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       -20
_diffrn_reflns_number            39778
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.402
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06967
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       block
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         13532
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0580P)^2^+3.2540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11445
_reflns_number_total             13532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01574d2.cif
_cod_data_source_block           syl-er-7-29
_cod_database_code               7232831
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.13
_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. Uiso/Uaniso restraints and constraints
C0AA \\sim C6 \\sim C4 \\sim C5 \\sim C10 \\sim C1 \\sim C1A \\sim C0AB \\sim
C6A \\sim C4A \\sim C5A \\sim C10A \\sim F2 \\sim F2A \\sim F4A \\sim F4 \\sim
F0AB \\sim F0AA \\sim F1AA \\sim F1: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.08
3. Others
 Sof(C1A)=Sof(C10A)=Sof(C5A)=Sof(C4A)=Sof(C6A)=Sof(C0AB)=Sof(H0AB)=Sof(F2A)=
 Sof(F4A)=Sof(F0AB)=Sof(F1AA)=1-FVAR(1)
 Sof(C1)=Sof(C0AA)=Sof(H0AA)=Sof(C6)=Sof(C4)=Sof(C5)=Sof(C10)=Sof(F2)=Sof(F1)=
 Sof(F0AA)=Sof(F4)=FVAR(1)
4.a Rotating group:
 O007(H00A,H00B), O00L(H00C,H00D), O00Y(H00E,H00F)
4.b :
 F2(F1,F0AA,F4), F2A(F4A,F0AB,F1AA)
4.c Aromatic/amide H refined with riding coordinates:
 C01O(H01O), C01U(H01U), C01W(H01W), C01Y(H01Y), C024(H024), C025(H025),
 C026(H026), C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H), C02I(H02I),
 C02R(H02R), C02V(H02V), C02Y(H02Y), C030(H030), C031(H031), C032(H032),
 C033(H033), C035(H035), C036(H036), C038(H038), C03B(H03B), C03C(H03C),
 C0AA(H0AA), C0AB(H0AB)
4.d Fitted hexagon refined as free rotating group:
 C1(C0AA,C6,C4,C5,C10), C1A(C10A,C5A,C4A,C6A,C0AB)
;
_shelx_shelxl_version_number     2014/7
_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 7.804
_oxdiff_exptl_absorpt_empirical_full_min 0.550