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_7027526
_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            'C39 H34 F12 N10 P2 Ru'
_chemical_formula_weight         1033.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.862(2)
_cell_length_b                   15.622(2)
_cell_length_c                   19.794(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4286.4(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13053
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.718
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.997
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0802
_refine_ls_wR_factor_obs         0.0780
_reflns_number_observed          3951
_reflns_number_total             4809
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903556gsup1.cif
_cod_data_source_block           rock
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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^)+(0.0510P)^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^)+(0.0510P)^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      Aba2
_cod_database_code               7027526