Luminescence thermochromism in novel mixed Eu(ii)‒Cu(i) iodide
Ilichev, Vasily A.; Silantyeva, Liubov I.; Rogozhin, Anton F.; Yablonskiy, Artem N.; Andreev, Boris A.; Rumyantsev, Roman V.; Fukin, Georgy K.; Bochkarev, Mikhail N.; Dalton Transactions  (2021) –; doi:10.1039/D1DT02384E

data_7708390
_publ_section_title
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 Luminescence thermochromism in novel mixed Eu(ii)--Cu(i) iodide
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02384E
_journal_year                    2021
_chemical_formula_sum            'C16 H40 Cu2 Eu I4 O8'
_chemical_formula_weight         1147.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8800(4)
_cell_length_b                   12.7849(3)
_cell_length_c                   16.1773(4)
_cell_measurement_reflns_used    20459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9220
_cell_measurement_theta_min      3.6350
_cell_volume                     3284.38(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    \^A
_computing_publication_material  \^A
_computing_structure_refinement  \^A
_computing_structure_solution    \^A
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         3.020
_exptl_absorpt_coefficient_mu    6.960
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_description       prism
_exptl_crystal_F_000             2132
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         9595
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+20.9332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8949
_reflns_number_total             9595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02384e2.cif
_cod_data_source_block           Eu(THF)4ICuI2CuI_new
_cod_original_cell_volume        3284.40(14)
_cod_database_code               7708390
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.112
_shelx_estimated_absorpt_t_max   0.194
_oxdiff_exptl_absorpt_empirical_full_min 0.666
_oxdiff_exptl_absorpt_empirical_full_max 2.441
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              42420
_shelx_hkl_checksum              94030