<i>trans</i>-(Acetonitrile)bis[1,2-bis(diphenylphosphino)ethane-κ^2^<i>P</i>,<i>P</i>'](phenylethynyl)ruthenium(II) hexafluorophosphate ethanol hemisolvate
Anthony C. Willis; Clem E. Powell; Mark G. Humphrey; Acta Crystallographica Section E 62 (2006) m2473–m2475; doi:10.1107/S1600536806035252

data_2210767
_publ_section_title
;<i>trans</i>-(Acetonitrile)bis[1,2-bis(diphenylphosphino)ethane-\k^2^<i>P</i>,<i>P</i>'](phenylethynyl)ruthenium(II)
 hexafluorophosphate ethanol hemisolvate
;
_journal_coeditor_code           SF2002
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2473
_journal_page_last               m2475
_journal_paper_doi               10.1107/S1600536806035252
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru (C8 H5) (C2 H3 N) (C26 H24 P2)2] , F6 P - , 0.5C2 H6 O'
_chemical_formula_moiety         'C62 H56 N P4 Ru + , F6 P - , 0.5C2 H6 O'
_chemical_formula_sum            'C63 H59 F6 N O0.5 P5 Ru'
_chemical_formula_weight         1208.9
_chemical_name_systematic
;trans-(Acetonitrile)bis[1,2-bis(diphenylphosphino)ethane-
\k^2^P,P'](phenylethynyl)ruthenium(II)
 hexafluorophosphate ethanol hemisolvate
;
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 101.1934(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4312(2)
_cell_length_b                   17.0281(2)
_cell_length_c                   18.5444(2)
_cell_measurement_reflns_used    164263
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     5709.42(11)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Enraf--Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) in TEXSAN (Molecular Structure Corporation,
1997)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            110542
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in MAXUS (MacKay <i>et
al.</i>,  2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.20
_refine_diff_density_min         -2.27
_refine_ls_extinction_coef       64E1(7)
_refine_ls_extinction_method     'Larson (1970), eq. 22'
_refine_ls_goodness_of_fit_ref   1.0026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         8703
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.017487
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979),
1.46 0.729 1.01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                8703
_reflns_number_total             13121
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sf2002.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      'P 21/n'
_cod_original_formula_sum        'C63 H59 F6 N1 O0.50 P5 Ru1'
_cod_database_code               2210767
_cod_database_fobs_code          2210767