Tris(4,4'-bipyrimidine)ruthenium(II) Bis(hexafluorophosphate) Acetone Solvate
Breu, J.; Belser, P.; Yersin, H.; Acta Crystallographica Section C 52 (1996) 858–861; doi:10.1107/S0108270195014156

data_2004759
_publ_section_title
;
 Tris(4,4'-bipyrimidine)ruthenium(II) Bis(hexafluorophosphate) Acetone
 Solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              858
_journal_page_last               861
_journal_paper_doi               10.1107/S0108270195014156
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ru (C8 H6 N4)3] (P F6)2 , C3 H6 O'
_chemical_formula_moiety         'C24 H18 N12 F12 P2 Ru, C3 H6 O'
_chemical_formula_sum            'C27 H24 F12 N12 O P2 Ru'
_chemical_formula_weight         923.59
_chemical_name_systematic
;
tris(4,4'-bipyrimidine)ruthenium(II) dihexafluorophosphate monoacetone
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.007(3)
_cell_length_b                   18.708(5)
_cell_length_c                   31.213(10)
_cell_measurement_reflns_used    242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      3.55
_cell_volume                     7011(3)
_computing_molecular_graphics
;PLATON (Spek, 1992); PLUTON (Spek, 1990); INSIGHTII (Biosym Technologies,
 1993)
;
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12605
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    none
_exptl_crystal_description       lath
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.981
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+1.6232P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1180
_refine_ls_wR_factor_obs         0.1109
_reflns_number_observed          2160
_reflns_number_total             2763
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            jz1090.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+1.6232P] 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^)+(0.0915P)^2^+1.6232P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        ' C27 H24 F12 N12 O P2 Ru'
_cod_database_code               2004759