Bright sky-blue fluorescence with high color purity: assembly of luminescent diphenyl-anthracene lutetium-based coordination polymer
Kitagawa, Yuichi; Naito, Ayu; Fushimi, Koji; Hasegawa, Yasuchika; RSC Advances 11 (2021) 6604–6606; doi:10.1039/D0RA10795F

data_7242253
_publ_section_title
;
 Bright sky-blue fluorescence with high color purity: assembly of
 luminescent diphenyl-anthracene lutetium-based coordination polymer
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              6604
_journal_page_last               6606
_journal_paper_doi               10.1039/D0RA10795F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C65 H39 F18 Lu O8 P2'
_chemical_formula_sum            'C65 H39 F18 Lu O8 P2'
_chemical_formula_weight         1526.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-27 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.240(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1201(3)
_cell_length_b                   13.7081(2)
_cell_length_c                   25.8676(4)
_cell_measurement_reflns_used    66739
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.6990
_cell_measurement_theta_min      2.2540
_cell_volume                     6415.04(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_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      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_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    -25.00   1.00   0.50    5.27    --    0.00  31.00  90.00   52
  2  \w    -26.00  85.00   0.50    5.27    --    0.00  29.00 -30.00  222
  3  \w    -62.00  -6.00   0.50    5.27    --    0.00  29.00-180.00  112
  4  \w     32.00  57.00   0.50    5.27    --    0.00  29.00-180.00   50
  5  \w    -83.00 -57.00   0.50    5.27    --    0.00  57.00 150.00   52
  6  \w    -54.00 -28.00   0.50    5.27    --    0.00  57.00 150.00   52
  7  \w     49.00  74.00   0.50    5.27    --    0.00  57.00 150.00   50
  8  \w    -81.00 -54.00   0.50    5.27    --    0.00  29.00 -90.00   54
  9  \w    -47.00 -22.00   0.50    5.27    --    0.00  29.00 -90.00   50
 10  \w     13.00  38.00   0.50    5.27    --    0.00  29.00 -90.00   50
 11  \w    -88.00  89.00   0.50    5.27    --    0.00  57.00-150.00  354
 12  \w    -81.00 -56.00   0.50    5.27    --    0.00  57.00 -90.00   50
 13  \w    -85.00 -59.00   0.50    5.27    --    0.00  29.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0073577000
_diffrn_orient_matrix_UB_12      -0.0263645000
_diffrn_orient_matrix_UB_13      -0.0233336000
_diffrn_orient_matrix_UB_21      -0.0382305000
_diffrn_orient_matrix_UB_22      -0.0004205000
_diffrn_orient_matrix_UB_23      0.0045999000
_diffrn_orient_matrix_UB_31      -0.0047264000
_diffrn_orient_matrix_UB_32      0.0445032000
_diffrn_orient_matrix_UB_33      -0.0137362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            147708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.364
_diffrn_reflns_theta_min         1.999
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
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    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.117
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14117
_reflns_number_total             16494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10795f2.cif
_cod_data_source_block           luhfabpdpa_meoh
_cod_database_code               7242253
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C65 H39 O8 P2 F18 Lu'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00N(H00N), C00T(H00T), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C013(H013), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I),
 C01L(H01L), C01O(H01O), C01P(H01P), C01R(H01R), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C021(H021), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C02A(H02A), C02B(H02B), C02E(H02E), C02F(H02F), C02G(H02G), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L)
;
_shelx_res_checksum              96421
_shelx_fab_checksum              17016
_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 3.754
_oxdiff_exptl_absorpt_empirical_full_min 0.500