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_7232834
_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         'C28 H11 F8 N2 Nd O9, C12 H8 N2'
_chemical_formula_sum            'C40 H19 F8 N4 Nd O9'
_chemical_formula_weight         995.83
_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.cc21mts9
_audit_creation_date             2017-11-29
_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                101.991(2)
_cell_angle_beta                 97.461(2)
_cell_angle_gamma                105.574(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3060(3)
_cell_length_b                   12.8480(3)
_cell_length_c                   13.3042(3)
_cell_measurement_reflns_used    20688
_cell_measurement_temperature    286.13(10)
_cell_measurement_theta_max      26.5190
_cell_measurement_theta_min      3.9620
_cell_volume                     1785.30(8)
_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_environment      air
_diffrn_ambient_temperature      286.13(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.964
_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  29.00   1.00    1.61    --   -9.62 -99.00 -90.00   49
  2  \w    -77.00   7.00   1.00    1.61    --   -9.62 -57.00-180.00   84
  3  \w    -36.00  58.00   1.00    1.61    --   -9.62  77.00 -30.00   94
  4  \w    -19.00  82.00   1.00    1.61    --   10.64  19.00   0.00  101
  5  \w    -20.00  50.00   1.00    1.61    --   10.64 -99.00 -60.00   70
  6  \w    -20.00  50.00   1.00    1.61    --   10.64 -99.00  60.00   70
  7  \w    -20.00  50.00   1.00    1.61    --   10.64 -99.00-180.00   70
  8  \w     -6.00  78.00   1.00    1.61    --   10.64  57.00 120.00   84
  9  \w     -6.00  78.00   1.00    1.61    --   10.64  57.00  60.00   84
 10  \w    -20.00  50.00   1.00    1.61    --   10.64 -99.00 120.00   70
 11  \w    -20.00  50.00   1.00    1.61    --   10.64 -99.00   0.00   70
 12  \w    -20.00  50.00   1.00    1.61    --   10.64 -99.00-120.00   70
;
_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      0.0197535000
_diffrn_orient_matrix_UB_12      -0.0212998000
_diffrn_orient_matrix_UB_13      0.0421384000
_diffrn_orient_matrix_UB_21      0.0543888000
_diffrn_orient_matrix_UB_22      -0.0033280000
_diffrn_orient_matrix_UB_23      -0.0200524000
_diffrn_orient_matrix_UB_31      0.0326273000
_diffrn_orient_matrix_UB_32      0.0551940000
_diffrn_orient_matrix_UB_33      0.0302127000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33292
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.357
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63764
_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    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0230P)^2^+0.9060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6057
_reflns_number_total             6416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01574d2.cif
_cod_data_source_block           2017-9-7-nd-l45-phen
_cod_database_code               7232834
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.669
_shelx_estimated_absorpt_t_min   0.643
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
  C38(H38)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.690