(Acetonitrile-<i>N</i>)(η^5^-cyclopentadienyl)bis(triphenylphosphine-<i>P</i>)ruthenium(II) Tetrafluoroborate
Carreón, O. Y.; Leyva, M. A.; Fernández-G., J. M.; Pénicaud, A.; Acta Crystallographica Section C 53 (1997) 301–302; doi:10.1107/S0108270196013674

data_2005992
_publ_contact_author
;
             Dr Alain P\'enicaud
             Centre de Recherche Paul Pascal
                     CNRS
             Universit\'e de Bordeaux-I
             Avenue Schweitzer
             F-33600 Pessac
                     France
;
_publ_section_title
;(Acetonitrile-<i>N</i>)(\h^5^-cyclopentadienyl)bis(triphenylphosphine-<i>P</i>)ruthenium(II)
 Tetrafluoroborate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              301
_journal_page_last               302
_journal_paper_doi               10.1107/S0108270196013674
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ru (C5 H5) (C2 H3 N) (C18 H15 P)2] B F4'
_chemical_formula_moiety         ' C43 H38 N1 P2 Ru1 1+ ,  B1 F4  1-'
_chemical_formula_sum            'C43 H38 B F4 N P2 Ru'
_chemical_formula_weight         818.60
_chemical_name_systematic
;
acetonitrile(\h^5^-cyclopentadienyl)bis(triphenylphosphine)
ruthenium(II) tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.320(4)
_cell_length_b                   17.062(8)
_cell_length_c                   21.803(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     3839(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'RC93 (Watkin, Prout & Lilley, 1994)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '  Enraf-Nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6454
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.53
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       ' parallelepiped '
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       13.749
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.0650
_refine_ls_hydrogen_treatment
'H atoms placed geometrically after each cycle'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4722
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.318
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Weighting scheme: Chebychev polynomial (Carruthers & Watkin, 1979)'
_refine_ls_wR_factor_obs         0.0489
_reflns_number_observed          4722
_reflns_number_total             6164
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fr1009.cif
_cod_data_source_block           CRYSTALS
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item and removing spaces from
 the _atom_type_symbol data values.

 Antanas Vaitkus,
 2018-03-23

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/c'
_cod_original_formula_sum        ' C43 H38 B1 F4 N1 P2 Ru1'
_cod_database_code               2005992