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_7045252
_publ_section_title
;
 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
'C34 H26 N8 Ru, 0.5(C40 H8 Er2 F48 O16), 0.5(C4 F6 O4)'
_chemical_formula_sum            'C56 H30 Er F27 N8 O10 Ru'
_chemical_formula_weight         1756.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.791(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.085(6)
_cell_length_b                   37.766(12)
_cell_length_c                   11.710(4)
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5554
_cell_measurement_theta_min      2.0273
_cell_volume                     7373(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27749
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.961
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   \"i?1/2\"i?1/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0011(2)
_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   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     3049
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4948
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04041e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045251--7045252.cif.'
_cod_database_code               7045252
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C18-C19 = C18'-C19' = C21-C22 = C21'-C22' = C23-C24 = C23'-C24' = C26-C27 =
 C26'-C27'
 1.52 with sigma of 0.01
 O1-C19 = O1'-C19' = O2-C21 = O2'-C21' = O3-C24 = O3'-C24' = O4-C26 = O4'-C26'
 1.21 with sigma of 0.01
 C20-C21 = C20'-C21' = C19-C20 = C19'-C20' = C24-C25 = C24'-C25' = C25-C26 =
 C25'-C26'
 1.42 with sigma of 0.01
 O1-C18
 2.3 with sigma of 0.02
 C18-F1 \\sim C18-F2 \\sim C18-F3 \\sim C18'-F1' \\sim C18'-F2' \\sim C18'-F3'
\\sim C29-F13 \\sim C29-F14
 \\sim C29-F15
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1'-F2' \\sim F1'-F3' \\sim F2'-F3' \\sim
F13-F14 \\sim F13-F15 \\sim F14-
 F15
 with sigma of 0.01
 C22-F4 \\sim C22-F5 \\sim C22-F6 \\sim C22'-F4' \\sim C22'-F5' \\sim C22'-F6'
 with sigma of 0.01
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4'-F5' \\sim F4'-F6' \\sim F5'-F6'
 with sigma of 0.01
 C23-F7 \\sim C23-F8 \\sim C23-F9 \\sim C23'-F7' \\sim C23'-F8' \\sim C23'-F9'
 with sigma of 0.01
 C27-F10 \\sim C27-F11 \\sim C27-F12 \\sim C27'-F10' \\sim C27'-F11' \\sim
C27'-F12'
 with sigma of 0.01
 F10-F11 \\sim F10-F12 \\sim F11-F12 \\sim F10'-F11' \\sim F10'-F12' \\sim
F11'-F12'
 with sigma of 0.01
 F7-F8 \\sim F7-F9 \\sim F8-F9 \\sim F7'-F8' \\sim F7'-F9' \\sim F8'-F9'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim C19 \\sim C20 \\sim C21 \\sim C25 \\sim C24
\\sim C26 \\sim C18 \\sim F1 \\sim F2 \\sim F3 \\sim C22 \\sim F4 \\sim F5
\\sim F6 \\sim C23 \\sim F7 \\sim F8 \\sim F9 \\sim C27 \\sim F10 \\sim F11
\\sim F12 \\sim O1' \\sim O2' \\sim O3' \\sim O4' \\sim C19' \\sim C20' \\sim
C21' \\sim C24' \\sim C25' \\sim C26' \\sim C18' \\sim F1' \\sim F2' \\sim F3'
\\sim C22' \\sim F4' \\sim F5' \\sim F6' \\sim C23' \\sim F7' \\sim F8' \\sim
F9' \\sim C27' \\sim F10' \\sim F11' \\sim F12': within 3.8A with sigma of 0.03
and sigma for terminal atoms of 0.05
O5 \\sim C28 \\sim C29 \\sim O6 \\sim F13 \\sim F14 \\sim F15: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(C23) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(O1') \\sim Ueq, Uanis(O2') \\sim Ueq, Uanis(O3')
\\sim Ueq, Uanis(O4') \\sim Ueq, Uanis(C19') \\sim Ueq, Uanis(C20') \\sim Ueq,
Uanis(C21') \\sim Ueq, Uanis(C24') \\sim Ueq, Uanis(C25') \\sim Ueq,
Uanis(C26') \\sim Ueq, Uanis(C18') \\sim Ueq, Uanis(F1') \\sim Ueq, Uanis(F2')
\\sim Ueq, Uanis(F3') \\sim Ueq, Uanis(C22') \\sim Ueq, Uanis(F4') \\sim Ueq,
Uanis(F5') \\sim Ueq, Uanis(F6') \\sim Ueq, Uanis(C23') \\sim Ueq, Uanis(F7')
\\sim Ueq, Uanis(F8') \\sim Ueq, Uanis(F9') \\sim Ueq, Uanis(C27') \\sim Ueq,
Uanis(F10') \\sim Ueq, Uanis(F11') \\sim Ueq, Uanis(F12') \\sim Ueq: with sigma
of 0.05 and sigma for terminal atoms of 0.1
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Er1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) C19(0.5) C20(0.5)
 H20(0.5) C21(0.5) C25(0.5) H25(0.5) C24(0.5) C26(0.5) C18(0.5) F1(0.5) F2(0.5)
 F3(0.5) C22(0.5) F4(0.5) F5(0.5) F6(0.5) C23(0.5) F7(0.5) F8(0.5) F9(0.5)
 C27(0.5) F10(0.5) F11(0.5) F12(0.5) O1'(0.5) O2'(0.5) O3'(0.5) O4'(0.5)
 C19'(0.5) C20'(0.5) H20'(0.5) C21'(0.5) C24'(0.5) C25'(0.5) H25'(0.5)
 C26'(0.5) C18'(0.5) F1'(0.5) F2'(0.5) F3'(0.5) C22'(0.5) F4'(0.5) F5'(0.5)
 F6'(0.5) C23'(0.5) F7'(0.5) F8'(0.5) F9'(0.5) C27'(0.5) F10'(0.5) F11'(0.5)
 F12'(0.5) O5(0.5) O6(0.5) F13(0.5) F14(0.5) F15(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C25(H25), C20'(H20'),
 C25'(H25')
;
_olex2_submission_special_instructions 'No special instructions were received'