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_4328270
_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            'C61 H56 Cl3 N14 O12.5 Ru2'
_chemical_formula_weight         1493.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                73.2580(10)
_cell_angle_beta                 74.3300(10)
_cell_angle_gamma                69.0450(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2188(3)
_cell_length_b                   15.9950(5)
_cell_length_c                   16.5739(5)
_cell_measurement_reflns_used    2227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.64
_cell_volume                     3078.63(15)
_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      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1140
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24281
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         1.31
_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    0.697
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 TWINABS Version 2008/4 Bruker AXS
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         24281
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+2.5388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                15606
_reflns_number_total             24281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202225g_si_002_3.cif
_cod_data_source_block           3c_np23-05t
_cod_original_cell_volume        3078.64(15)
_cod_original_formula_sum        'C61 H56 Cl3 N14 O12.50 Ru2'
_cod_database_code               4328270