Coordination-driven self-assembly of a sandwich shaped Eu(iii) complex for induced circularly polarized luminescence
Yin, Sen; Li, Xiaomeng; Wang, Hongjing; Li, Jingya; Huang, Wenru; Gao, Ting; Yan, Pengfei; Zhou, Yanyan; Li, Hongfeng; CrystEngComm 25 (2023) 1541–1549; doi:10.1039/D3CE00030C

data_7246559
_publ_section_title
;
 Coordination-driven self-assembly of a sandwich shaped Eu(iii) complex
 for induced circularly polarized luminescence
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1541
_journal_page_last               1549
_journal_paper_doi               10.1039/D3CE00030C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C64 H36 Eu F12 O8, H2 O, C6 H16 N'
_chemical_formula_sum            'C70 H54 Eu F12 N O9'
_chemical_formula_weight         1433.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-06 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                65.0780(10)
_cell_angle_beta                 80.3730(10)
_cell_angle_gamma                86.0460(10)
_cell_formula_units_Z            4
_cell_length_a                   14.7676(3)
_cell_length_b                   19.8952(5)
_cell_length_c                   23.4556(5)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.40
_cell_volume                     6161.6(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59431
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.602
_diffrn_reflns_theta_min         1.790
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8773.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         28166
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0259P)^2^+7.9926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19916
_reflns_number_total             28166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00030c2.cif
_cod_data_source_block           221213_wqangz_099046_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7246559
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.897
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N1 \\sim C1A \\sim C1B \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C140
\\sim C141: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Others
 Sof(H13H)=Sof(H13I)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(H13F)=Sof(H13G)=Sof(C135)=Sof(H13J)=Sof(H13K)=Sof(H13L)=FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(H14A)=Sof(H14B)=Sof(C141)=Sof(H14E)=Sof(H14F)=Sof(H14G)=FVAR(2)
4.a Riding coordinates:
 O18(H18A,H18B)
4.b Free rotating group:
 O17(H17A,H17B)
4.c Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
4.d Secondary CH2 refined with riding coordinates:
 C132(H13M,H13N), C134(H13O,H13P), C138(H13D,H13E), C136(H13F,H13G), C136(H13H,
 H13I), C140(H14A,H14B), C140(H14C,H14D), C130(H13T,H13U)
4.e Aromatic/amide H refined with riding coordinates:
 C60(H60), C52(H52), C10(H10), C28(H28), C62(H62), C74(H74), C30(H30),
 C90(H90), C80(H80), C99(H99), C25(H25), C104(H104), C92(H92), C58(H58),
 C67(H67), C14(H14), C54(H54), C50(H50), C86(H86), C35(H35), C8(H8), C78(H78),
 C22(H22), C94(H94), C106(H106), C88(H88), C76(H76), C13(H13), C26(H26),
 C51(H51), C6(H6), C48(H48), C16(H16), C89(H89), C72(H72), C42(H42), C7(H7),
 C24(H24), C118(H118), C102(H102), C112(H112), C40(H40), C38(H38), C19(H19),
 C3(H3), C46(H46), C77(H77), C84(H84), C126(H126), C124(H124), C103(H103),
 C108(H108), C82(H82), C44(H44), C12(H12), C18(H18), C71(H71), C39(H39),
 C110(H110), C122(H122), C83(H83), C57(H57), C45(H45), C70(H70), C56(H56),
 C20(H20), C109(H109), C116(H116), C115(H115), C120(H120), C114(H114),
 C121(H121)
4.f Idealised Me refined as rotating group:
 C131(H13Q,H13R,H13S), C137(H13A,H13B,H13C), C133(H13V,H13W,H13X), C135(H13J,
 H13K,H13L), C141(H14E,H14F,H14G), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC),
 C129(H12A,H12B,H12C)
;
_shelx_res_checksum              18648
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU