Dichloridotripyridine(triphenylphosphine)ruthenium(II)
Kruszynski, Rafal; Małecki, Jan Grzegorz; Acta Crystallographica Section E 63 (2007) m3052–m3052; doi:10.1107/S1600536807058576

data_2216314
_publ_section_title
;
 Dichloridotripyridine(triphenylphosphine)ruthenium(II)
;
_journal_coeditor_code           BT2611
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3052
_journal_page_last               m3052
_journal_paper_doi               10.1107/S1600536807058576
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ru Cl2 (C5 H5 N)3 (C18 H15 P)]'
_chemical_formula_moiety         'C33 H30 Cl2 N3 P Ru'
_chemical_formula_sum            'C33 H30 Cl2 N3 P Ru'
_chemical_formula_weight         671.54
_chemical_name_systematic
;
Dichloridotripyridine(triphenylphosphine)ruthenium(II)
;
_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           SHELXL-97
_cell_angle_alpha                78.9270(10)
_cell_angle_beta                 85.5390(10)
_cell_angle_gamma                89.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   8.58070(10)
_cell_length_b                   10.14470(10)
_cell_length_c                   16.9834(2)
_cell_measurement_reflns_used    7117
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1446.46(3)
_computing_cell_refinement       'CrysAlis RED (Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED (Kuma, 2000)'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990b)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_detector_area_resol_mean 1048576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM4 CCD'
_diffrn_measurement_method       \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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14401
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_time  26.67
_diffrn_standards_number         42
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie,1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.366
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.5954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                4735
_reflns_number_total             5119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2611.cif
_cod_data_source_block           I
_cod_database_code               2216314
_cod_database_fobs_code          2216314