Relationship between metal‒metal bond length and internal rotation in diruthenium tetracarboxylate paddlewheel complexes
Gracia, Raquel; Adams, Harry; Patmore, Nathan J.; Dalton Transactions  (2009) 259–261; doi:10.1039/b820287g

data_7000258
_publ_section_title
;
 Relationship between metal--metal bond length and internal rotation in
 diruthenium tetracarboxylate paddlewheel complexes
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              259
_journal_page_last               261
_journal_paper_doi               10.1039/b820287g
_journal_year                    2009
_chemical_formula_moiety         'C72 H108 O10 Ru2, F6 P'
_chemical_formula_sum            'C72 H108 F6 O10 P Ru2'
_chemical_formula_weight         1480.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 117.629(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8308(9)
_cell_length_b                   25.3963(13)
_cell_length_c                   18.4580(9)
_cell_measurement_reflns_used    25321
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.960
_cell_measurement_theta_min      4.704
_cell_volume                     7405.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            102554
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.9201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.851
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         17065
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+12.7900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                12943
_reflns_number_total             17065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820287g.txt
_cod_data_source_block           Compound_1
_cod_original_cell_volume        7405.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7000258