Syntheses, characterization and redox properties of homoleptic ruthenium(II)–diphosphine and diarsine complexes: deviations from ligand additivity
Annemarie A. La Pensée; Jamie Bickley; Simon J. Higgins; Massimo Marcaccio; Francesco Paolucci; Sergio Roffia; John M. Charnock; J. Chem. Soc., Dalton Trans.  (2002) 4095–4104; doi:10.1039/b206234h

data_7011974
_publ_section_title
;
 Syntheses, characterization and redox properties of homoleptic
 ruthenium(II)--diphosphine and diarsine complexes: deviations from
 ligand additivity
;
_journal_issue                   22
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4095
_journal_page_last               4104
_journal_paper_doi               10.1039/b206234h
_journal_year                    2002
_chemical_formula_sum            'C31.5 H54 As6 Cl2 N0.5 O1.5 Ru'
_chemical_formula_weight         1085.35
_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                94.833(17)
_cell_angle_beta                 102.402(16)
_cell_angle_gamma                92.756(17)
_cell_formula_units_Z            4
_cell_length_a                   11.6861(16)
_cell_length_b                   16.900(2)
_cell_length_c                   20.774(3)
_cell_measurement_temperature    213(2)
_cell_volume                     3983.5(10)
_computing_data_collection       'IPDS (STOE, 1997)'
_computing_data_reduction        'X-RED (STOE, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.1331
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25562
_diffrn_reflns_theta_full        24.18
_diffrn_reflns_theta_max         24.18
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    5.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic plate'
_exptl_crystal_F_000             2137
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11848
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                6524
_reflns_number_total             11848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206234h.txt
_cod_data_source_block           alp3
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P -1'
_cod_original_formula_sum        'C31.50 H54 As6 Cl2 N0.50 O1.50 Ru'
_cod_database_code               7011974