First demonstration of the π-f orbital interaction depending on the coordination geometry in Eu(iii) luminophores.
Kitagawa, Yuichi; Kumagai, Marina; Ferreira da Rosa, P. P.; Fushimi, Koji; Hasegawa, Yasuchika; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3098–3101; doi:10.1039/d0dt00528b

data_7703635
_publ_section_title
;
 First demonstration of the \p-f orbital interaction depending on the
 coordination geometry in Eu(iii) luminophores.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3098
_journal_page_last               3101
_journal_paper_doi               10.1039/d0dt00528b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C83 H49 Eu F18 O8 P2'
_chemical_formula_sum            'C83 H49 Eu F18 O8 P2'
_chemical_formula_weight         1730.12
_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             2019-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.500(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3898(4)
_cell_length_b                   14.3443(2)
_cell_length_c                   25.8557(4)
_cell_measurement_reflns_used    47463
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.9470
_cell_measurement_theta_min      1.8590
_cell_volume                     8273.4(2)
_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 0.871
_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    -42.00 -16.00   0.50    3.52    --   -7.30  53.00 -96.00   52
  2  \w    -76.00 -49.00   0.50    3.52    --   -7.30  53.00 -96.00   54
  3  \w     30.00  94.00   0.50    3.52    --    5.00  53.00 -96.00  128
  4  \w     29.00  55.00   0.50    3.52    --    5.00  57.00 -30.00   52
  5  \w    -80.00 -33.00   0.50    3.52    --    5.00  43.00 -30.00   94
  6  \w     -5.00  23.00   0.50    3.52    --    5.00  43.00 -30.00   56
  7  \w     68.00  93.00   0.50    3.52    --    5.00  43.00 -30.00   50
  8  \w    -65.00 -15.00   0.50    3.52    --    5.00  14.00  90.00  100
  9  \w    -96.00  82.00   0.50    3.52    --   -7.30  14.00 -60.00  356
 10  \w     16.00  57.00   0.50    3.52    --   -7.30  53.00 -96.00   82
;
_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      -0.0132667000
_diffrn_orient_matrix_UB_12      -0.0394611000
_diffrn_orient_matrix_UB_13      -0.0155479000
_diffrn_orient_matrix_UB_21      0.0203076000
_diffrn_orient_matrix_UB_22      0.0041621000
_diffrn_orient_matrix_UB_23      -0.0154719000
_diffrn_orient_matrix_UB_31      0.0205646000
_diffrn_orient_matrix_UB_32      -0.0294706000
_diffrn_orient_matrix_UB_33      0.0186189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            116157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.973
_diffrn_reflns_theta_min         1.826
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77017
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.787
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         19129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0196P)^2^+51.3076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15476
_reflns_number_total             19129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00528b2.cif
_cod_data_source_block           euhfapipo
_cod_depositor_comments          'Adding full bibliography for 7703635.cif.'
_cod_database_code               7703635
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H Eu O P F'
_reflns_odcompleteness_completeness 99.67
_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:
 C010(H010), C012(H012), C016(H016), C019(H019), C01F(H01F), C01G(H01G),
 C01H(H01H), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T),
 C01W(H01W), C01Z(H01Z), C022(H022), C023(H023), C024(H024), C026(H026),
 C028(H028), C029(H029), C02B(H02B), C02C(H02C), C02D(H02D), C02G(H02G),
 C02I(H02I), C02J(H02J), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C036(H036), C037(H037), C038(H038), C039(H039), C03A(H03A),
 C03B(H03B)
;
_shelx_res_checksum              54740
_shelx_fab_checksum              33999
_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 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.807