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_7242254
_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         'C130 H78 F36 Lu2 O16 P4'
_chemical_formula_sum            'C130 H78 F36 Lu2 O16 P4'
_chemical_formula_weight         3053.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-23 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.198(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.8547(5)
_cell_length_b                   15.3407(2)
_cell_length_c                   23.4512(6)
_cell_measurement_reflns_used    40101
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.0880
_cell_measurement_theta_min      2.1090
_cell_volume                     7800.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_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    -82.00 -55.00   0.50    0.50    --    0.00  50.00  95.00   54
  2  \w    -79.00 -41.00   0.50    0.50    --    0.00  43.00  30.00   76
  3  \w    -36.00  27.00   0.50    0.50    --    0.00  43.00  30.00  126
  4  \w    -80.00 -54.00   0.50    0.50    --    0.00  29.00 -90.00   52
  5  \w     -1.00  50.00   0.50    0.50    --    0.00  29.00 -90.00  102
  6  \w    -84.00 -59.00   0.50    0.50    --    0.00  57.00 150.00   50
  7  \w     48.00  74.00   0.50    0.50    --    0.00  57.00 150.00   52
  8  \w    -51.00 -14.00   0.50    0.50    --    0.00  43.00 120.00   74
  9  \w    -89.00  89.00   0.50    0.50    --    0.00  43.00-180.00  356
 10  \w    -62.00 -37.00   0.50    0.50    --    0.00  29.00-180.00   50
 11  \w    -18.00   7.00   0.50    0.50    --    0.00   0.00-150.00   50
;
_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      0.0198045000
_diffrn_orient_matrix_UB_12      -0.0353842000
_diffrn_orient_matrix_UB_13      -0.0044146000
_diffrn_orient_matrix_UB_21      -0.0140615000
_diffrn_orient_matrix_UB_22      -0.0036022000
_diffrn_orient_matrix_UB_23      -0.0288527000
_diffrn_orient_matrix_UB_31      0.0219129000
_diffrn_orient_matrix_UB_32      0.0295363000
_diffrn_orient_matrix_UB_33      -0.0088106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            157161
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.403
_diffrn_reflns_theta_min         2.088
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.453
_exptl_crystal_size_min          0.411
_refine_diff_density_max         2.099
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Flack x determined using 12779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.446(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1597
_refine_ls_number_reflns         38043
_refine_ls_number_restraints     1601
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+19.1683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                31864
_reflns_number_total             38043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10795f2.cif
_cod_data_source_block           Luhfabpdpa-chcl3
_cod_database_code               7242254
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C65 H39 F18 Lu O8 P2'
_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. Restrained distances
 C05G-C05T
 1.5 with sigma of 0.02
 C05T-F013
 1.3 with sigma of 0.02
 C05T-F05L
 1.3 with sigma of 0.02
 C05T-F03Y
 1.3 with sigma of 0.02
 C037-F04M
 1.3 with sigma of 0.02
 C037-F028
 1.3 with sigma of 0.02
 C037-F035
 1.3 with sigma of 0.02
 F021-C05F
 1.3 with sigma of 0.02
 F039-C05F
 1.3 with sigma of 0.02
 F05R-C05F
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F05L \\sim F013 \\sim F03Y: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
F028 \\sim F035 \\sim F04M: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C03A \\sim C04Z \\sim C51 \\sim C05X \\sim C04Q \\sim C04R: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C02Z \\sim C056 \\sim C05Z \\sim C066 \\sim C98 \\sim C05M: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C03S \\sim C054 \\sim C05J \\sim C05P \\sim C05S \\sim C05K: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C02H \\sim C044 \\sim C051 \\sim C04K \\sim C052 \\sim C04A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C02S \\sim C03X \\sim C04X \\sim C055 \\sim C05H \\sim C03Q: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C05N \\sim C02P \\sim C026 \\sim C02R \\sim C03I \\sim C032 \\sim C02Y \\sim
C018 \\sim C029 \\sim C02K \\sim C03F \\sim C04E \\sim C03J \\sim C04D: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
O00H \\sim O00A \\sim C04H \\sim C03C \\sim C05G \\sim C05T \\sim F03Y \\sim
F05L \\sim F013 \\sim C037 \\sim F035 \\sim F028 \\sim F04M: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
F05R \\sim F039 \\sim F021: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
O00V \\sim C03D \\sim C05F \\sim F021 \\sim F039 \\sim F05R \\sim C050 \\sim
C01Z \\sim O00Q \\sim F030 \\sim C02O \\sim F024 \\sim F048: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
O00G \\sim O011 \\sim C04W \\sim C042 \\sim C01K \\sim F01R \\sim C03L \\sim
F01V \\sim F01S \\sim C03P \\sim F012 \\sim F04B \\sim F017: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C034 \\sim F02G \\sim F00Y \\sim F02T \\sim O00C \\sim C01A \\sim C03G \\sim
C04G \\sim O00N \\sim C057 \\sim F016 \\sim F01N \\sim F027: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C01W \\sim C046 \\sim C036 \\sim C041 \\sim C040 \\sim C03M: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C01P \\sim C02M \\sim C053 \\sim C038 \\sim C03E \\sim C02A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C02F \\sim C05D \\sim C04V \\sim C049 \\sim C04F \\sim C02U: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C03N \\sim C05U \\sim C04C \\sim C04U \\sim C05I \\sim C059: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C03B \\sim C04J \\sim C03R \\sim C03O \\sim C043 \\sim C02W: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
4. Rigid body (RIGU) restrains
 F05L, F013, F03Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F04M, F028, F035
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03A, C04Z, C51, C05X, C04Q, C04R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03S, C054, C05J, C05P, C05S, C05K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02Z, C056, C05Z, C066, C98, C05M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02S, C03X, C04X, C055, C05H, C03Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02H, C044, C051, C04K, C052, C04A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C05N, C02P, C026, C02R, C03I, C032, C02Y, C018, C029, C02K, C03F, C04E, C03J,
 C04D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00H, O00A, C04H, C03C, C05G, C05T, F03Y, F05L, F013, C037, F035, F04M, F028
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F05R, F039, F021
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00V, C03D, C05F, F039, F021, F05R, C050, C01Z, O00Q, F030, C02O, F024, F048
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F01N, C057, F016, F027, C04G, O00N, C03G, C01A, O00C, C034, F02T, F00Y, F02G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00G, C01K, F01R, F01V, C03L, F01S, O011, C04W, C042, C03P, F017, F04B, F012
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03N, C05U, C04C, C04U, C05I, C059
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01P, C053, C02M, C038, C03E, C02A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02F, C05D, C04V, C049, C04F, C02U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03B, C04J, C03R, C03O, C043, C02W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C040, C03M, C01W, C046, C036, C041
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C018(H018), C01L(H01L), C02A(H02A), C03E(H03E), C038(H038),
 C053(H053), C02M(H02M), C01U(H01U), C03M(H03M), C040(H040), C041(H041),
 C036(H036), C046(H046), C01X(H01X), C026(H026), C02D(H02D), C04A(H04A),
 C052(H052), C04K(H04K), C051(H051), C044(H044), C02K(H02K), C02L(H02L),
 C02U(H02U), C02W(H02W), C04L(H04L), C05B(H05B), C05Q(H05Q), C03V(H03V),
 C03W(H03W), C02Y(H02Y), C056(H056), C05Z(H05Z), C066(H066), C98(H98),
 C05M(H05M), C033(H033), C04Z(H04Z), C51(H51), C05X(H05X), C04Q(H04Q),
 C04R(H04R), C03C(H03C), C03G(H03G), C03O(H03O), C03Q(H03Q), C03R(H03R),
 C03H(H03H), C04O(H04O), C04Y(H04Y), C04S(H04S), C01T(H01T), C03X(H03X),
 C042(H042), C043(H043), C049(H049), C04C(H04C), C04D(H04D), C04F(H04F),
 C04J(H04J), C04U(H04U), C04V(H04V), C04X(H04X), C050(H050), C055(H055),
 C059(H059), C05D(H05D), C05E(H05E), C05H(H05H), C05I(H05I), C05N(H05N),
 C05P(H05P), C05S(H05S), C05K(H05K), C054(H054), C05J(H05J), C05U(H05U)
5.b Fitted hexagon refined as free rotating group:
 C01P(C02A,C03E,C038,C053,C02M), C01W(C03M,C040,C041,C036,C046), C02H(C04A,
 C052,C04K,C051,C044), C02X(C04L,C05B,C05Q,C03V,C03W), C02Z(C056,C05Z,C066,C98,
 C05M), C03A(C04Z,C51,C05X,C04Q,C04R), C03U(C03H,C04O,C04Y,C04S,C01T),
 C05P(C05S,C05K,C03S,C054,C05J)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              89096
_shelx_fab_checksum              31663
_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.811