Structural and photophysical characterisation of coordination and optical isomers of mononuclear ruthenium(ii) polypyridyl 1,2,4-triazole complexesElectronic supplementary information (ESI) available: analytical and semipreparative HPLC chromatograms, CD and UV/vis spectra. See http://www.rsc.org/suppdata/dt/b3/b301961f/
Browne, Wesley R.; Hesek, Dusan; Gallagher, John F.; O'Connor, Christine M.; Killeen, J. Scott; Aoki, Fumiko; Ishida, Hitoshi; Inoue, Yoshihisa; Villani, Claudio; Vos, Johannes G.; Dalton Transactions  (2003) 2597–; doi:10.1039/b301961f

data_7012859
_publ_section_title
;
 Structural and photophysical characterisation of coordination and
 optical isomers of mononuclear ruthenium(ii) polypyridyl
 1,2,4-triazole complexesElectronic supplementary information (ESI)
 available: analytical and semipreparative HPLC chromatograms, CD and
 UV/vis spectra. See http://www.rsc.org/suppdata/dt/b3/b301961f/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2597
_journal_paper_doi               10.1039/b301961f
_journal_year                    2003
_chemical_formula_sum            'C26 H21.24 F9 N9 O0.37 P1.5 Ru'
_chemical_formula_weight         784.25
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'B -2ab 2'
_symmetry_space_group_name_H-M   'B 2 c b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4944(15)
_cell_length_b                   17.5143(16)
_cell_length_c                   19.5605(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     5993.4(10)
_computing_cell_refinement       'SET4 (nonius)'
_computing_data_collection       'DATCOL (Nonius)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'PLATON, (Spek 2002)'
_computing_publication_material  'PLATON, (Spek 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3430
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3126
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.06
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          <0.02
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                2184
_reflns_number_total             3430
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b301961f.txt
_cod_data_source_block           II
_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 2.4.1 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:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'B2cb '
_cod_original_formula_sum        'C26 H21.24 F9 N9 O0.37 P1.50 Ru'
_cod_database_code               7012859