Cationic half-sandwich quinolinophaneoxazoline-based (η6-p-cymene)ruthenium(II) complexes exhibiting different chirality types: synthesis and structural determination by complementary spectroscopic methods.
Ruzziconi, Renzo; Bellachioma, Gianfranco; Ciancaleoni, Gianluca; Lepri, Susan; Superchi, Stefano; Zanasi, Riccardo; Monaco, Guglielmo; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1636–1650; doi:10.1039/c3dt52291a

data_7028379
_publ_section_title
;
 Cationic half-sandwich quinolinophaneoxazoline-based
 (\h6-p-cymene)ruthenium(II) complexes exhibiting different chirality
 types: synthesis and structural determination by complementary
 spectroscopic methods.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1636
_journal_page_last               1650
_journal_paper_doi               10.1039/c3dt52291a
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C39 H40 Cl N2 O Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C40 H42 Cl3 F6 N2 O P Ru'
_chemical_formula_weight         919.15
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.960(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3597(9)
_cell_length_b                   11.3107(7)
_cell_length_c                   14.8410(8)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      5.17
_cell_volume                     1984.5(2)
_computing_cell_refinement       'CRYSALIS (CCD 171.24) software'
_computing_data_collection       'XCALIBUR (Kuma4CCD) diffractometer'
_computing_data_reduction        'CRYSALIS (CCD 171.24) software'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Giacovazzo)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.2492
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire2'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18065
_diffrn_reflns_theta_full        30.91
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         5.17
_diffrn_standards_number         18065
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9895
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                7906
_reflns_number_total             9895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52291a.txt
_cod_data_source_block           general
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7028379