Substitution Reactions in Dinuclear Ru-Hbpp Complexes: an Evaluation of Through-Space Interactions
Nora Planas; Gemma Christian; Stephan Roeser; Elena Mas-Marzá; Mohan-Rao Kollipara; Jordi Benet-Buchholz; Feliu Maseras; Antoni Llobet; Inorganic Chemistry 51 (2012) 1889–1901; doi:10.1021/ic202225g

data_4328273
_publ_section_title
;
 Substitution Reactions in Dinuclear Ru-Hbpp Complexes: an Evaluation of
 Through-Space Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1889
_journal_page_last               1901
_journal_paper_doi               10.1021/ic202225g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C50 H41 F18 N12 O P3 Ru2'
_chemical_formula_weight         1463.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.571(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9364(12)
_cell_length_b                   39.603(7)
_cell_length_c                   16.206(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.34
_cell_volume                     5708.3(17)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -65
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            117626
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         36.42
_diffrn_reflns_theta_min         1.03
_diffrn_source                   'rotating anode x-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         26677
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+1.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                13442
_reflns_number_total             26677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202225g_si_002_6.cif
_cod_data_source_block           6c_np28a_0m
_cod_original_cell_volume        5708.5(16)
_cod_database_code               4328273