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_7013573
_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         'C33 H28 F12 N8 P2 Ru'
_chemical_formula_structural     '[Ru(terpy)(phen)(CH3CN)][PF6]2'
_chemical_formula_sum            'C33 H28 F12 N8 P2 Ru'
_chemical_formula_weight         927.64
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             10-02-00
_cell_angle_alpha                90
_cell_angle_beta                 92.216(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7526(3)
_cell_length_b                   11.5332(2)
_cell_length_c                   36.851(1)
_cell_measurement_temperature    173
_cell_volume                     3717.16(18)
_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
;
12879 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  44. mm.
Scan angle =  0.8 deg 1 scans of   60 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    9.20 Omega =    0.00 Kappa =    0.00  227 frames
Set 2 Theta =   -9.20 Kappa =  -80.00 Phi   =    0.00   47 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       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            12879
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.855
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/esd_mean        0.004
_refine_ls_shift/su_max          0.023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0025 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.200
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                3803
_reflns_number_total             8203
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b310198c.txt
_cod_data_source_block           st542
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0025
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0025 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3717.1(3)
_cod_database_code               7013573