Dichlorido(η^6^-<i>p</i>-cymene)(4-fluoroaniline-κ<i>N</i>)ruthenium(II)
Sykora, Richard E.; Harris, Andrew G.; Clements, Jason W.; Hoffman, Norris W.; Acta Crystallographica Section E 67 (2011) m99–m100; doi:10.1107/S1600536810051962

data_2228770
_publ_section_title
;
 Dichlorido(\h^6^-<i>p</i>-cymene)(4-fluoroaniline-\k<i>N</i>)ruthenium(II)
;
_journal_coeditor_code           IS2638
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m99
_journal_page_last               m100
_journal_paper_doi               10.1107/S1600536810051962
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru Cl2 (C10 H14) (C6 H6 F N)]'
_chemical_formula_moiety         'C16 H20 Cl2 F N Ru'
_chemical_formula_sum            'C16 H20 Cl2 F N Ru'
_chemical_formula_weight         417.30
_chemical_name_systematic
;
Dichlorido(\h^6^-<i>p</i>-cymene)(4-fluoroaniline-\k<i>N</i>)ruthenium(II)
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.271(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6492(9)
_cell_length_b                   12.2458(13)
_cell_length_c                   15.6471(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      13.15
_cell_measurement_theta_min      8.45
_cell_volume                     1654.6(3)
_computing_cell_refinement       '<i>CAD-4/PC</i> (Enraf--Nonius, 1993)'
_computing_data_collection       '<i>CAD-4/PC</i> (Enraf--Nonius, 1993)'
_computing_data_reduction        '<i>XCAD-4PC</i> (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3234
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.11
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0435P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                2284
_reflns_number_total             3027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2638.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228770
_cod_database_fobs_code          2228770