Regulation of a cerium(iv)-driven O2 evolution reaction using composites of liposome and lipophilic ruthenium complexes.
Koshiyama, Tomomi; Kanda, Nao; Iwata, Koki; Honjo, Masayuki; Asada, Sana; Hatae, Tatsuru; Tsuji, Yasuhiro; Yoshida, Masaki; Okamura, Masaya; Kuga, Reiko; Masaoka, Shigeyuki; Ohba, Masaaki; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15126–15129; doi:10.1039/c5dt00793c

data_7035032
_publ_section_title
;
 Regulation of a cerium(iv)-driven O2 evolution reaction using composites
 of liposome and lipophilic ruthenium complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15126
_journal_page_last               15129
_journal_paper_doi               10.1039/c5dt00793c
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C56 H68 N6 O2 Ru 2+, (F6 P 2-) '
_chemical_formula_sum            'C56 H68 F12 N6 O2 P2 Ru'
_chemical_formula_weight         1248.18
_chemical_name_common            '[Ru(terpy)(L3)(CH3CN)](PF6)2'
_chemical_name_systematic        '[Ru(terpy)(L3)(CH3CN)](PF6)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-04-20 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.430(5)
_cell_angle_beta                 97.226(5)
_cell_angle_gamma                106.143(5)
_cell_formula_units_Z            2
_cell_length_a                   10.613(4)
_cell_length_b                   12.785(5)
_cell_length_c                   23.303(9)
_cell_measurement_reflns_used    6903
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      23.7239
_cell_measurement_theta_min      2.3764
_cell_volume                     2907.4(19)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2014)'
_computing_data_collection       'Bruker SMART APEXII ULTRA'
_computing_data_reduction        'SAINT V7.56A (Bruker AXS)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS, 2013)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker AXS 2013)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25481
_diffrn_reflns_theta_full        24.19
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'BrukerTourbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Version 2008/1'
_exptl_crystal_colour            'translucent light red-orange'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.706
_refine_ls_abs_structure_details
;
Flack x determined using 4080 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1419
_refine_ls_number_reflns         18167
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                12965
_reflns_number_total             18167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00793c2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7035032.cif.'
_cod_database_code               7035032
_shelx_res_checksum              56519