Sensitized near infrared emission through supramolecular d →f energy transfer within an ionic Ru(ii)-Er(iii) pair.
Xu, Hai-Bing; Chen, Xue-Li; Deng, Jian-Guo; Deng, Zhi-Hua; Huang, Shi-Liang; Kurmoo, Mohamedally; Zeng, Ming-Hua; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2073–2078; doi:10.1039/c7dt04041e

data_7045251
_publ_section_title
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 Sensitized near infrared emission through supramolecular d \\rightarrow f
 energy transfer within an ionic Ru(ii)-Er(iii) pair.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2073
_journal_page_last               2078
_journal_paper_doi               10.1039/c7dt04041e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C19.25 H3 Eu F23.46 O8, C8 H15 N'
_chemical_formula_sum            'C27.38 H18 Eu F23.42 N O8'
_chemical_formula_weight         1085.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
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2017-12-05 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.905(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.325(4)
_cell_length_b                   16.993(5)
_cell_length_c                   18.776(6)
_cell_measurement_reflns_used    7347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4256
_cell_measurement_theta_min      2.1652
_cell_volume                     4236(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25935
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.165
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4797
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.139
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7431
_refine_ls_number_restraints     795
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4925
_reflns_number_total             7431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04041e2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045251--7045252.cif.
;
_cod_database_code               7045251
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1B-F11 = C1B-F12 = C1B-F13 = C1B-F14 = C1B-F15 = C1B-F16
 1.35 with sigma of 0.05
 C5-F21 = C5-F22 = C5-F23 = C5-F24 = C5-F25 = C5-F26
 1.35 with sigma of 0.05
 C6-F31 = C6-F32 = C6-F33 = C6-F34 = C6-F35 = C6-F36
 1.35 with sigma of 0.05
 C10-F41 = C10-F42 = C10-F43 = C10-F44 = C10-F45 = C10-F46
 1.35 with sigma of 0.05
 C11-F51 = C11-F52 = C11-F53 = C11-F54 = C11-F55 = C11-F56
 1.35 with sigma of 0.05
 C15-F61 = C15-F62 = C15-F63 = C15-F64 = C15-F65 = C15-F66
 1.35 with sigma of 0.05
 C16-F71 = C16-F73 = C16-F74 = C16-F75 = C16-F76
 1.35 with sigma of 0.05
 N1-C21 = N1-C22 = N1-C23 = N1-C24
 1.47 with sigma of 0.01
 C21-C26 = C22-C27 = C24-C25
 1.54 with sigma of 0.05
3. Restrained planarity
 F11, F12, F13, F14, F15, F16
 with sigma of 0.02
 F21, F22, F23, F24, F25, F26
 with sigma of 0.02
 F31, F32, F33, F34, F35, F36
 with sigma of 0.02
 F41, F42, F43, F44, F45, F46
 with sigma of 0.02
 F51, F52, F53, F54, F55, F56
 with sigma of 0.02
 F61, F62, F63, F64, F65, F66
 with sigma of 0.02
 F71, F73, F74, F75, F76
 with sigma of 0.02
4. Rigid bond restraints
 C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F82, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Uiso/Uaniso restraints and constraints
F82 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F21 \\sim F22 \\sim
F23 \\sim F24 \\sim F25 \\sim F26 \\sim F31 \\sim F32 \\sim F33 \\sim F34 \\sim
F35 \\sim F36 \\sim F41 \\sim F42 \\sim F43 \\sim F44 \\sim F45 \\sim F46 \\sim
F51 \\sim F52 \\sim F53 \\sim F54 \\sim F55 \\sim F56 \\sim F61 \\sim F62 \\sim
F63 \\sim F64 \\sim F65 \\sim F66 \\sim F71 \\sim F73 \\sim F74 \\sim F75 \\sim
F76 \\sim F82 \\sim F84 \\sim F85 \\sim F86 \\sim F81A: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C19) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C18) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F11) = Uanis(F12) = Uanis(F13) = Uanis(F14) = Uanis(F15) = Uanis(F16)
Uanis(F21) = Uanis(F22) = Uanis(F23) = Uanis(F24) = Uanis(F25) = Uanis(F26)
Uanis(F31) = Uanis(F32) = Uanis(F33) = Uanis(F34) = Uanis(F35) = Uanis(F36)
Uanis(F41) = Uanis(F42) = Uanis(F43) = Uanis(F44) = Uanis(F45) = Uanis(F46)
Uanis(F51) = Uanis(F52) = Uanis(F53) = Uanis(F54) = Uanis(F55) = Uanis(F56)
Uanis(F61) = Uanis(F62) = Uanis(F63) = Uanis(F64) = Uanis(F65) = Uanis(F66)
Uanis(F71) = Uanis(F73) = Uanis(F74) = Uanis(F75) = Uanis(F76)
Uanis(N1) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25) =
Uanis(C26) = Uanis(C27) = Uanis(C28)
6. Others
 Fixed Sof: C10(0.75) C16(0.75) F11(0.5) F12(0.5) F13(0.5) F14(0.5) F15(0.5)
 F16(0.5) F21(0.5) F22(0.5) F23(0.5) F24(0.5) F25(0.5) F26(0.5) F31(0.5)
 F32(0.5) F33(0.5) F34(0.5) F35(0.5) F36(0.5) F41(0.5) F42(0.5) F43(0.5)
 F44(0.5) F45(0.5) F46(0.5) F51(0.5) F52(0.5) F53(0.5) F54(0.5) F55(0.5)
 F56(0.5) F61(0.5) F62(0.5) F63(0.5) F64(0.5) F65(0.5) F66(0.5) F71(0.5)
 F73(0.5) F74(0.5) F75(0.5) F76(0.5) F84(0.5) F85(0.5) F86(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B)
7.b Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C18(H18)
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_olex2_submission_special_instructions 'No special instructions were received'