The isolation and secondary functionalisation of fac-tris-2,2′-bipyridine complexes of ruthenium(ii)Electronic supplementary information (ESI) availale: Table S1: Spectral data for 1‒5. Fig. S1: 1H NMR spectrum of 5. See http://www.rsc.org/suppdata/cc/b2/b202886g/
Fletcher, Nicholas C.; Nieuwenhuyzen, Mark; Prabarahan, Ravi; Wilson, Alison; Chemical Communications  (2002) 1188–; doi:10.1039/b202886g

data_7114370
_publ_section_title
;
 The isolation and secondary functionalisation of
 fac-tris-2,2&#x2032;-bipyridine complexes of ruthenium(ii)Electronic
 supplementary information (ESI) availale: Table S1: Spectral data for
 1--5. Fig. S1: 1H NMR spectrum of 5. See
 http://www.rsc.org/suppdata/cc/b2/b202886g/
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1188
_journal_paper_doi               10.1039/b202886g
_journal_year                    2002
_chemical_formula_sum            'C36 H31 F12 N6 O6.5 P2 Ru'
_chemical_formula_weight         1042.68
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9005(17)
_cell_length_b                   20.520(3)
_cell_length_c                   16.710(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4050.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_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  0.1197
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29541
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.577
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                4608
_reflns_number_total             8716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202886g.txt
_cod_data_source_block           nick36m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4050.8(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C36 H31 F12 N6 O6.50 P2 Ru'
_cod_database_code               7114370