Influence of the Electronics of the Phosphine Ligands on the H-H Bond Elongation in Dihydrogen Complexes
Saikat Dutta; Balaji R. Jagirdar; Munirathinam Nethaji; Inorganic Chemistry 47 (2008) 548–557; doi:10.1021/ic7016769

data_4304211
_publ_contact_author_address
;Department of Inorganic & Physical Chemistry
Indian Institute of Science
Bangalore 560 012
India
;
_publ_contact_author_email       jagirdar@ipc.iisc.ernet.in
_publ_contact_author_fax         91(80)23601552
_publ_contact_author_name        'Balaji R. Jagirdar'
_publ_contact_author_phone       91(80)22932825
_publ_section_title
;
Influence of the Electronics of the Phosphine Ligands on the H-H Bond
Elongation in Dihydrogen Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              548
_journal_page_last               557
_journal_paper_doi               10.1021/ic7016769
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C61 H68 B CL3 F4 P4 RU'
_chemical_formula_sum            'C61 H68 B Cl3 F4 P4 Ru'
_chemical_formula_weight         1219.26
_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                77.478(4)
_cell_angle_beta                 87.307(4)
_cell_angle_gamma                79.995(4)
_cell_formula_units_Z            2
_cell_length_a                   11.935(3)
_cell_length_b                   14.451(4)
_cell_length_c                   17.166(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.07
_cell_volume                     2846.2(14)
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WINGX V1.64.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3'
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       OMEGA
_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  0.0233
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16465
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.8779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGULAR
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11657
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+4.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                9645
_reflns_number_total             11657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7016769-file003.cif
_cod_data_source_block           ru1alt1m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2846.2(13)
_cod_database_code               4304211