<i>trans</i>-Diacetonitrilebis(di-2-pyridyl sulfide-<i>N,N</i>')ruthenium(II) bis(tetrafluoroborate) monohydrate
Bruno, Giuseppe; Nicoló, Francesco; Tresoldi, Giuseppe; Lanza, Santo; Acta Crystallographica Section C 58 (2002) m56–m58; doi:10.1107/S0108270101018091

data_2012444
_publ_section_title
;
 <i>trans</i>-Diacetonitrilebis(di-2-pyridyl
 sulfide-<i>N,N</i>')ruthenium(II) bis(tetrafluoroborate) monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m56
_journal_page_last               m58
_journal_paper_doi               10.1107/S0108270101018091
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ru(C2H3N)2(C10 H8 N2 S)2].2(BF4).H2O'
_chemical_formula_moiety         'C24 H22 N6 Ru S2 2+, 2(B F4 1-), H2 O'
_chemical_formula_sum            'C24 H24 B2 F8 N6 O Ru S2'
_chemical_formula_weight         751.30
_chemical_name_systematic
;
trans-bis(acetonitrile)-bis(di-2-pyridylsulfide-N,N')-ruthenium(ii)
bis(tetrafluoroborate) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                77.016(7)
_cell_angle_beta                 75.004(6)
_cell_angle_gamma                68.225(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0709(7)
_cell_length_b                   12.6595(8)
_cell_length_c                   13.5470(10)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.02
_cell_measurement_theta_min      8.17
_cell_volume                     1533.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker,1999)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XPW (SHELXTL; Siemens, 1996)'
_computing_publication_material  'PARST97 (Nardelli, 1995) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0299
_diffrn_reflns_av_sigmaI/netI    .0219
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7496
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .727
_exptl_absorpt_correction_T_max  .8259
_exptl_absorpt_correction_T_min  .6889
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 by seven indexed faces (XPREPW in SHELXTL; Siemens, 1996)
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prysmatic
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .525
_refine_diff_density_min         -.392
_refine_ls_extinction_coef       .0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          .0443
_refine_ls_R_factor_gt           .0316
_refine_ls_shift/su_max          .051
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.9658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0772
_refine_ls_wR_factor_ref         .0852
_reflns_number_gt                4761
_reflns_number_total             5922
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na1542.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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:

'_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012444
_cod_database_fobs_code          2012444