[2-(<i>sec</i>-Butyliminomethyl)quinoline]chlorido(η^6^-1-isopropyl-4-methylbenzene)ruthenium(II) hexafluoridophosphate
Gárate-Morales, José Luis; Hernández-Ortega, Simón; Fernández-G, Juan Manuel; Acta Crystallographica Section E 66 (2010) m1147–; doi:10.1107/S1600536810033003

data_2227205
_publ_section_title
;
 [2-(<i>sec</i>-Butyliminomethyl)quinoline]chlorido(\h^6^-1-isopropyl-4-methylbenzene)ruthenium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           BT5317
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1147
_journal_paper_doi               10.1107/S1600536810033003
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru Cl (C10 H14) (C14 H16 N2)] P F6'
_chemical_formula_moiety         'C24 H30 Cl N2 Ru +, F6 P -'
_chemical_formula_sum            'C24 H30 Cl F6 N2 P Ru'
_chemical_formula_weight         627.99
_chemical_name_systematic
;
[2-(<i>sec</i>-Butyliminomethyl)quinoline]chlorido(\h^6^-1-isopropyl-4-
methylbenzene)ruthenium(II) hexafluoridophosphate
;
_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'
_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                 97.4840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4513(6)
_cell_length_b                   15.3595(9)
_cell_length_c                   16.5780(10)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      2.48
_cell_volume                     2638.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21833
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     498
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                3985
_reflns_number_total             4822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5317.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227205
_cod_database_fobs_code          2227205