Positional and compositional disorder in a ruthenium(II) piano-stool complex
Guzei, Ilia A.; Dolinar, Brian S.; Khumalo, Nozipho; Darkwa, James; Acta Crystallographica Section C 69 (2013) 847–850; doi:10.1107/S0108270113017605

data_2019111
_publ_section_title
;
 Positional and compositional disorder in a ruthenium(II) piano-stool
 complex
;
_journal_coeditor_code           WQ3041
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              847
_journal_page_last               850
_journal_paper_doi               10.1107/S0108270113017605
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru (C10 H14) (C9 H9 N3) (P O2 F2)] (P F6)0.86 (B F4)0.14 '
_chemical_formula_moiety
'C19 H23 F2 N3 O2 P Ru, 0.85(F6 P1), 0.15(B1 F4)'
_chemical_formula_sum            'C19 H23 B0.15 F7.71 N3 O2 P1.85 Ru'
_chemical_formula_weight         631.92
_chemical_name_systematic
;(\h^6^-<i>p</i>-Cymene)(difluorophosphinato-\k<i>O</i>){2-[(<i>1</i>H-pyrazol-1-yl-\k<i>N</i>^2^)methyl]pyridine-\k<i>N</i>}ruthenium(II) hexafluorophosphate
tetrafluoroborate (1/0.86/0.14)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 106.316(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6531(17)
_cell_length_b                   8.7619(9)
_cell_length_c                   17.4895(18)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      71.702
_cell_measurement_theta_min      4.468
_cell_volume                     2302.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '0.60\% \w and 0.6\% \f scans'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32407
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.253
_diffrn_reflns_theta_min         3.352
_exptl_absorpt_coefficient_mu    7.539
_exptl_absorpt_correction_T_max  0.7349
_exptl_absorpt_correction_T_min  0.4292
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+2.5316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                4065
_reflns_number_total             4479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3041.cif
_cod_data_source_block           I
_cod_database_code               2019111
_cod_database_fobs_code          2019111
_shelx_estimated_absorpt_t_min   0.384
_shelx_estimated_absorpt_t_max   0.652
_shelxl_version_number           2.013