Structural, electrochemical and UV/VIS/NIR spectroelectrochemical properties of diastereomerically pure dinuclear ruthenium complexes based on the bridging ligand phenanthroline-5,6-diimine, and a mononuclear by-product with a peripheral isoimidazole group
Fletcher, Nicholas C.; Robinson, Toby C.; Behrendt, Andreas; Jeffery, John C.; Reeves, Zoe R.; Ward, Michael D.; Journal of the Chemical Society, Dalton Transactions  (1999) 2999–; doi:10.1039/a903556g

data_7027525
_publ_section_title
;
 Structural, electrochemical and UV/VIS/NIR spectroelectrochemical
 properties of diastereomerically pure dinuclear ruthenium complexes based
 on the bridging ligand phenanthroline-5,6-diimine, and a mononuclear
 by-product with a peripheral isoimidazole group
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2999
_journal_paper_doi               10.1039/a903556g
_journal_year                    1999
_chemical_formula_sum            'C52 H45 Cl4 N12 O18.5 Ru2'
_chemical_formula_weight         1477.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 97.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.300(8)
_cell_length_b                   17.762(8)
_cell_length_c                   22.139(8)
_cell_measurement_temperature    173(2)
_cell_volume                     11431(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29255
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     698
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.196
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_obs          0.0712
_refine_ls_shift/esd_max         -0.144
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+17.7352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2130
_refine_ls_wR_factor_obs         0.1729
_reflns_number_observed          5647
_reflns_number_total             10041
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903556gsup1.cif
_cod_data_source_block           nick
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+17.7352P] 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^)+(0.1087P)^2^+17.7352P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11430.9(74)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C52 H45 Cl4 N12 O18.50 Ru2'
_cod_database_code               7027525