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_7012858
_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            'C33.4 H29.2 F6 N9 O1.2 P Ru'
_chemical_formula_weight         821.90
_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                78.996(12)
_cell_angle_beta                 64.996(10)
_cell_angle_gamma                77.151(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2324(17)
_cell_length_b                   12.301(2)
_cell_length_c                   13.296(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1757.1(5)
_computing_cell_refinement       'XSCANS (1996)'
_computing_data_collection       'Bruker Nonius (1996)'
_computing_data_reduction        'XSCANS (1996)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (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  'Bruker P4 diffractometer'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7145
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  296
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.566
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.76
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.623
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0653
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+2.1459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                4344
_reflns_number_total             6202
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b301961f.txt
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        1757.0(5)
_cod_original_sg_symbol_Hall     -p-1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33.40 H29.20 F6 N9 O1.20 P Ru'
_cod_database_code               7012858