Photophysical characterization of a highly luminescent divalent-europium-containing azacryptate.
Jenks, Tyler C.; Bailey, Matthew D.; Corbin, Brooke A.; Kuda-Wedagedara, Akhila N W; Martin, Philip D.; Schlegel, H. Bernhard; Rabuffetti, Federico A.; Allen, Matthew J.; Chemical communications (Cambridge, England) 54 (2018) 4545–4548; doi:10.1039/c8cc01737a

data_7121516
_publ_section_title
;
 Photophysical characterization of a highly luminescent
 divalent-europium-containing azacryptate.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4545
_journal_page_last               4548
_journal_paper_doi               10.1039/c8cc01737a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C18 H48 Eu I2 N8'
_chemical_formula_weight         782.40
_chemical_properties_physical    Air-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.770(2)
_cell_length_b                   12.1249(19)
_cell_length_c                   13.749(2)
_cell_measurement_reflns_used    12756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      1.68
_cell_volume                     2628.9(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            128327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.317
_diffrn_reflns_theta_min         1.680
_exptl_absorpt_coefficient_mu    4.755
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1524
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.284(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         12756
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0159
_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^)+(0.0257P)^2^+1.3737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0416
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12570
_reflns_number_total             12756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01737a5.cif
_cod_data_source_block           Eu1I2
_cod_depositor_comments
'Adding full bibliography for 7121516--7121517.cif.'
_cod_database_code               7121516
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92429