Pentaammine-2κ^5^<i>N</i>-(μ-4,4'-bipyridine-1κ<i>N</i>:2κ<i>N</i>')(2,2'-bipyridine-1κ^2^<i>N</i>,<i>N</i>')(2,2':6',2''-terpyridine-1κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')diruthenium Tetrakis(hexafluorophosphate) Acetonitrile Solvate
Szalda, D. J.; Fagalde, F.; Katz, N. E.; Acta Crystallographica Section C 52 (1996) 3013–3016; doi:10.1107/S0108270196011249

data_2005728
_publ_section_title
;Pentaammine-2\k^5^<i>N</i>-(\m-4,4'-bipyridine-1\k<i>N</i>:2\k<i>N</i>')(2,2'-bipyridine-1\k^2^<i>N</i>,<i>N</i>')(2,2':6',2''-terpyridine-1\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')diruthenium
 Tetrakis(hexafluorophosphate) Acetonitrile Solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3013
_journal_page_last               3016
_journal_paper_doi               10.1107/S0108270196011249
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Ru2 (C10 H8 N2)2 (C15 H11 N3) (N H3)5](P F6)4 , C H3 C N'
_chemical_formula_moiety         '(C35 H42 N12 Ru2 4+), (F6 P 1-)4 (C2 H3 N)'
_chemical_formula_structural
'(Ru (C10 N2 H8) (C15 H11 N3) (C10 H8 N2) Ru (N H3)5) (P F6)4 (C2 H3 N)'
_chemical_formula_sum            'C37 H45 F24 N13 P4 Ru2'
_chemical_formula_weight         1453.88
_chemical_name_systematic
;(2,2'-bipyridine-1\k^2^N)(2,2':6',2''-terpyridine-1\k^3^N)(pentaammino-2\k^5^N)-
(\m-4,4'-bipyridine-N,N')diruthenium
 Tetrakis(pentafluorophosphate)
Acetonitrile Solvate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.854(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.7472(7)
_cell_length_b                   34.341(6)
_cell_length_c                   18.952(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      33
_cell_measurement_theta_min      17
_cell_volume                     5639.5(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1976)'
_computing_data_reduction
'KAPPA CRYSNET (Berman, Bernstein, Bernstein, Koetzle & Williams, 1976)'
_computing_molecular_graphics    'ORTEPIII (Burkett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8854
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.53
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type
;ABSOR CRYSNET Gaussian (Berman, Bernstein, Bernstein, Koetzle & Williams,
 1976)
;
_exptl_crystal_colour            reddish-purple
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.925
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         8239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.32
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1491P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2086
_refine_ls_wR_factor_obs         0.177
_reflns_number_observed          4961
_reflns_number_total             8247
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1275.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1491P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1491P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5639.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C37 H45 N13 F24 P4 Ru2'
_cod_database_code               2005728