Photochemical and thermal synthesis and characterization of polypyridine ruthenium(ii) complexes containing different monodentate ligandsElectronic supplementary information (ESI) available: View of the dimeric units of 8 and proton indexation used in the 1H NMR data. See http://www.rsc.org/suppdata/dt/b3/b310198c/
Bonnet, Sylvestre; Collin, Jean-Paul; Gruber, Nathalie; Sauvage, Jean-Pierre; Schofield, Emma R.; Dalton Transactions  (2003) 4654–; doi:10.1039/b310198c

data_7013574
_publ_section_title
;
 Photochemical and thermal synthesis and characterization of
 polypyridine ruthenium(ii) complexes containing different monodentate
 ligandsElectronic supplementary information (ESI) available: View of
 the dimeric units of 8 and proton indexation used in the 1H NMR data.
 See http://www.rsc.org/suppdata/dt/b3/b310198c/
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4654
_journal_paper_doi               10.1039/b310198c
_journal_year                    2003
_chemical_formula_moiety         '[Ru(tpy)(phen)(CN)][PF6]'
_chemical_formula_sum            'C28 H21 F6 N6 O P Ru'
_chemical_formula_weight         703.55
_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'
_audit_creation_date             25-09-03
_cell_angle_alpha                79.267(5)
_cell_angle_beta                 77.266(5)
_cell_angle_gamma                68.952(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6848(3)
_cell_length_b                   10.3229(7)
_cell_length_c                   16.632(1)
_cell_measurement_reflns_used    6680
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     1347.96(14)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
6680 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  2.0 deg 1 scans of   40 sec per frame.
Data collection was divided into  1 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.40 Omega =    0.00 Kappa =    0.00   91 frames
Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6680
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.078
_refine_ls_wR_factor_ref         0.038
_reflns_number_gt                4174
_reflns_number_total             5280
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b310198c.txt
_cod_data_source_block           Complex_3
_cod_original_cell_volume        1347.9(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013574