Bis(di-2-pyridyl sulfide-κ^2^<i>N</i>,<i>N</i>')(4-methylpyrimidin-2-yl 2-pyridylmethyl sulfide-κ^2^<i>N</i>,<i>S</i>)ruthenium(II) bis(hexafluorophosphate) acetonitrile solvate
Bruno, Giuseppe; Rotondo, Archimede; Tresoldi, Giuseppe; Nicoló, Francesco; Lanza, Santo; Acta Crystallographica Section C 61 (2005) m169–m172; doi:10.1107/S0108270105004634

data_2014872
_publ_section_title
;
 Bis(di-2-pyridyl
 sulfide-\k^2^<i>N</i>,<i>N</i>')(4-methylpyrimidin-2-yl
 2-pyridylmethyl sulfide-\k^2^<i>N</i>,<i>S</i>)ruthenium(II)
 bis(hexafluorophosphate) acetonitrile solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m169
_journal_page_last               m172
_journal_paper_doi               10.1107/S0108270105004634
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru (C10 H8 N2 S)2 (C11 H11 N3 S)] (P F6)2 , C2 H3 N'
_chemical_formula_moiety         'C31 H27 N7 Ru S3 , 2F6 P , C2 H3 N'
_chemical_formula_sum            'C33 H30 F12 N8 P2 Ru S3'
_chemical_formula_weight         1025.84
_chemical_name_systematic
;
Bis(di-2-pyridyl sulfide-\k^2^N,N')(4-methylpyrimidin-2-yl
2-pyridylmethyl sulfide-\k^2^N,S)ruthenium(II) bis(hexafluorophosphate)
acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.941(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.685(5)
_cell_length_b                   14.183(2)
_cell_length_c                   25.264(8)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.21
_cell_measurement_theta_min      2.2
_cell_volume                     8027(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1989)'
_computing_data_reduction        'XPREPW (Bruker, 1997)'
_computing_molecular_graphics    'XPW (Bruker, 1997)'
_computing_publication_material
'PARST97 (Nardelli, 1995) and WinGX-PC (version 1.6.4.05; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8188
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^+20.1188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                4940
_reflns_number_total             7057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1808.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2014872
_cod_database_fobs_code          2014872