New powerful and oxidatively rugged dinuclear ru water oxidation catalyst: control of mechanistic pathways by tailored ligand design.
Neudeck, Sven; Maji, Somnath; López, Isidoro; Meyer, Steffen; Meyer, Franc; Llobet, Antoni; Journal of the American Chemical Society 136 (2014) 24–27; doi:10.1021/ja409974b

data_4120696
_publ_section_title
;
 New powerful and oxidatively rugged dinuclear ru water oxidation
 catalyst: control of mechanistic pathways by tailored ligand design.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              24
_journal_page_last               27
_journal_paper_doi               10.1021/ja409974b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C184 H160 F48 N40 O8 P8 Ru8'
_chemical_formula_weight         5027.84
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.892(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.329(2)
_cell_length_b                   18.055(3)
_cell_length_c                   25.448(3)
_cell_measurement_reflns_used    49636
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      1.48
_cell_volume                     9723(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49636
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10324
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                6972
_reflns_number_total             10324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409974b_si_002.cif
_cod_data_source_block           2-sn7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4120696