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_7242252
_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         'C25 H18 O P'
_chemical_formula_sum            'C25 H18 O P'
_chemical_formula_weight         365.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-04
_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                 104.633(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7593(3)
_cell_length_b                   10.8776(3)
_cell_length_c                   16.3514(4)
_cell_measurement_reflns_used    11449
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.3860
_cell_measurement_theta_min      2.5530
_cell_volume                     1851.62(9)
_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 0.909
_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    -63.00 -29.00   0.50    0.68    --    0.00  43.00-150.00   68
  2  \w     31.00  59.00   0.50    0.68    --    0.00  43.00-150.00   56
  3  \w    -89.00 -28.00   0.50    0.68    --    0.00  29.00  60.00  122
  4  \w      9.00  81.00   0.50    0.68    --    0.00  57.00  60.00  144
  5  \w    -46.00 -19.00   0.50    0.68    --    0.00  43.00-120.00   54
  6  \w    -57.00 -32.00   0.50    0.68    --    0.00  14.00-180.00   50
  7  \w    -81.00  -1.00   0.50    0.68    --    0.00   0.00   0.00  160
;
_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      -0.0432335000
_diffrn_orient_matrix_UB_12      0.0109776000
_diffrn_orient_matrix_UB_13      -0.0399106000
_diffrn_orient_matrix_UB_21      -0.0083862000
_diffrn_orient_matrix_UB_22      -0.0642816000
_diffrn_orient_matrix_UB_23      -0.0064938000
_diffrn_orient_matrix_UB_31      -0.0519835000
_diffrn_orient_matrix_UB_32      0.0011816000
_diffrn_orient_matrix_UB_33      0.0193613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.379
_diffrn_reflns_theta_min         2.575
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71993
_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_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.289
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.9937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4077
_reflns_number_total             4628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10795f2.cif
_cod_data_source_block           bpdpa_ligand
_cod_database_code               7242252
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H36 O2 P2'
_reflns_odcompleteness_completeness 99.85
_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:
 C008(H008), C009(H009), C00A(H00A), C00C(H00C), C00D(H00D), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_shelx_res_checksum              94939
_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 1.548
_oxdiff_exptl_absorpt_empirical_full_min 0.595