Highly emissive host‒guest based on nanoclay intercalated with an Eu3+ complex bearing a new Ru2+ organometallic ligand
Celedón, Salvador; de Camargo, Andrea S. S.; Fuentealba, Mauricio; Artigas, Vania; Benavente, Eglantina; González, Guillermo; New Journal of Chemistry 42 (2018) 15284–; doi:10.1039/C8NJ02432D

data_7057619
_publ_section_title
;
 Highly emissive host--guest based on nanoclay intercalated with an Eu3+
 complex bearing a new Ru2+ organometallic ligand
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15284
_journal_paper_doi               10.1039/C8NJ02432D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C20 H25 O2 Ru, F6 P'
_chemical_formula_sum            'C20 H25 F6 O2 P Ru'
_chemical_formula_weight         543.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.23 svn.r3337 for OlexSys, GUI svn.r5217)
;
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.354(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4327(5)
_cell_length_b                   15.0083(9)
_cell_length_c                   8.6042(5)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.38
_cell_volume                     1082.26(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 QUEST Photon100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32882
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.513
_diffrn_reflns_theta_min         2.382
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0448 before and 0.0407 after correction.
The Ratio of minimum to maximum transmission is 0.9471.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 1953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.8187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                4235
_reflns_number_total             4438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02432d2.cif
_cod_data_source_block           test
_cod_depositor_comments          'Adding full bibliography for 7057619.cif.'
_cod_database_code               7057619
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F5A-F6A \\sim F5A-F4A \\sim F4-F3 \\sim F4-F5 \\sim F6-F3 \\sim F6-F5 \\sim
F6A-F3A \\sim F3A-F4A
 with sigma of 0.04
 P1-F5A \\sim P1-F4 \\sim P1-F6 \\sim P1-F2 \\sim P1-F3 \\sim P1-F1 \\sim
P1-F6A \\sim P1-F3A \\sim P1-F5 \\sim P1-
 F4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F5) = Uanis(F3) = Uanis(F4) = Uanis(F6) = Uanis(F4A) = Uanis(F3A) =
Uanis(F6A) = Uanis(F5A)
4. Others
 Sof(F5A)=Sof(F4A)=Sof(F6A)=Sof(F3A)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
5.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'