Highly luminescent and stable lyotropic liquid crystals based on a europium β-diketonate complex bridged by an ethylammonium cation.
Yi, Sijing; Yao, Meihuan; Wang, Jiao; Chen, Xiao; Physical chemistry chemical physics : PCCP 18 (2016) 27603–27612; doi:10.1039/c6cp05940f

data_7226542
_publ_section_title
;
 Highly luminescent and stable lyotropic liquid crystals based on a
 europium \b-diketonate complex bridged by an ethylammonium cation.
;
_journal_issue                   39
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              27603
_journal_page_last               27612
_journal_paper_doi               10.1039/c6cp05940f
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H16 Eu F12 O8 S4, C2 H8 N'
_chemical_formula_sum            'C34 H24 Eu F12 N O8 S4'
_chemical_formula_weight         1082.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-08-02 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.592(5)
_cell_angle_beta                 95.431(5)
_cell_angle_gamma                102.457(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0179(8)
_cell_length_b                   12.2989(11)
_cell_length_c                   17.6698(16)
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.538
_cell_measurement_theta_min      2.554
_cell_volume                     2069.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20668
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.551
_exptl_absorpt_coefficient_mu    1.820
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.947
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7256
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+2.3171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6451
_reflns_number_total             7256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp05940f2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7226542.cif.'
_cod_database_code               7226542
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.883
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
F4 \\sim F5 \\sim F6: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.08
S2 \\sim C5: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
S2 \\sim C5 \\sim C6: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.08
C7 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7 \\sim C6: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.004
F5 \\sim F4 \\sim C1 \\sim F6: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.08
3. Others
 Fixed Sof: F1(0.3) F1A(0.7) F2(0.3) F2A(0.7) F3(0.3) F3A(0.7)
4.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15), C16(H16),
 C19(H19), C22(H22), C23(H23), C24(H24), C27(H27), C30(H30), C31(H31), C32(H32)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), N1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'