(Acetonitrile-κ<i>N</i>){1,2-bis[bis(pentafluorophenyl)phosphino]ethane-κ^2^<i>P</i>,<i>P</i>}(η^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate
Bellabarba, Ronan M.; Nieuwenhuyzen, Mark; Saunders, Graham C.; Acta Crystallographica Section E 61 (2005) m1588–m1589; doi:10.1107/S1600536805020052

data_2206567
_publ_section_title
;(Acetonitrile-\k<i>N</i>){1,2-bis[bis(pentafluorophenyl)phosphino]ethane-\k^2^<i>P</i>,<i>P</i>}(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
 hexafluorophosphate
;
_journal_coeditor_code           WK6052
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1588
_journal_page_last               m1589
_journal_paper_doi               10.1107/S1600536805020052
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru (C10 H15) (C26 H4 F20 P2) (C2 H3 N)] P F6'
_chemical_formula_moiety         'C38 H22 F20 N P2 Ru + , F6 P -'
_chemical_formula_sum            'C38 H22 F26 N P3 Ru'
_chemical_formula_weight         1180.55
_chemical_name_systematic
;
(Acetonitrile-\kN){1,2-bis[bis(pentafluorophenyl)phosphino]ethane-
\k^2^P,P}(\h^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate
;
_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 and difmap for Me H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5380(9)
_cell_length_b                   10.6157(8)
_cell_length_c                   31.760(2)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     4185.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001) and SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            37499
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.7753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5575
_reflns_number_total             9479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6052.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_cell_volume        4185.4(5)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2206567
_cod_database_fobs_code          2206567