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_7121517
_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_absolute_configuration unk
_chemical_formula_moiety         'C24 H54 Eu1 N8, 2(I), 0.33(C3 H9 O3)'
_chemical_formula_sum            'C25 H57 Eu I2 N8 O'
_chemical_formula_weight         891.54
_chemical_properties_physical    Air-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_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                   14.9671(10)
_cell_length_b                   14.9671(10)
_cell_length_c                   14.9671(10)
_cell_measurement_reflns_used    9196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.20
_cell_measurement_theta_min      2.36
_cell_volume                     3352.8(4)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            324195
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.133
_diffrn_reflns_theta_min         1.924
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.7510.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_refine_diff_density_max         1.620
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 3565 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         9729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0262P)^2^+4.8801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                8358
_reflns_number_total             9729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01737a5.cif
_cod_data_source_block           Eu2I2
_cod_depositor_comments
'Adding full bibliography for 7121516--7121517.cif.'
_cod_original_cell_volume        3352.8(7)
_cod_database_code               7121517
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C00G(0.62) H00M(0.62) H00N(0.62) C0AA(0.33333) H0AA(0.33333)
 H0AB(0.33333) H0AC(0.33333) C00H(0.38) H00O(0.38) H00P(0.38) C1AA(0.62)
 H1AA(0.62) H1AB(0.62) C1AB(0.38) H1AC(0.38) H1AD(0.38)
3.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00C(H00E,H00F), C00G(H00M,H00N), C3(H3A,
 H3B), C00H(H00O,H00P), C1AA(H1AA,H1AB), C1AB(H1AC,H1AD)
3.b Idealised Me refined as rotating group:
 C00D(H00G,H00H,H00I), C00E(H00J,H00K,H00L), C0AA(H0AA,H0AB,H0AC)
;
_shelx_res_checksum              92825
_olex2_submission_special_instructions 'No special instructions were received'