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_7013581
_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(terpy*)(phen)(H2O)][PF6]2'
_chemical_formula_sum            'C97 H112 F24 N10 O7 P4 Ru2'
_chemical_formula_weight         2312.03
_chemical_name_systematic        ' ?'
_space_group_IT_number           154
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_audit_creation_date             26-09-03
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.5432(1)
_cell_length_b                   13.5432(1)
_cell_length_c                   50.1170(3)
_cell_measurement_reflns_used    21140
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     7960.83(10)
_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
;
21140 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  67. mm.
Scan angle =  0.5 deg 1 scans of   40 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =   -9.90 Omega =    0.00 Kappa =    0.00  296 frames
Set 2 Theta =   16.20 Kappa = -124.00 Phi   =    0.00  185 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       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            21140
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8662
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.9000
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.204
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.204
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                9858
_reflns_number_total             13745
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b310198c.txt
_cod_data_source_block           Complex_9
_cod_original_cell_volume        7960.8(1)
_cod_original_sg_symbol_Hall     ' P 32 2"'
_cod_database_code               7013581