trans-Chloridobis(4-methyl-pyridine-κN)(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine-κN,N',N'')ruthenium(II) hexa-fluoridophosphate acetone monosolvate.
Redford, Christopher; Gimbert-Suriñach, Carolina; Bhadbhade, Mohan; Colbran, Stephen B.; Acta crystallographica. Section E, Structure reports online 68 (2012) m300–; doi:10.1107/S1600536812005594

data_2311110
_publ_section_title
;
 trans-Chloridobis(4-methyl-pyridine-\kN)(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine-\kN,N',N'')ruthenium(II)
 hexa-fluoridophosphate acetone monosolvate.
;
_journal_coeditor_code           HG5162
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              m300
_journal_paper_doi               10.1107/S1600536812005594
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ru Cl (C6 H7 N)2 (C27 H35 N3)] P F6, C3 H6 O'
_chemical_formula_moiety         'C39 H49 Cl N5 Ru +, F6 P -, C3 H6 O'
_chemical_formula_sum            'C42 H55 Cl F6 N5 O P Ru'
_chemical_formula_weight         927.40
_chemical_name_systematic
;
<i>trans</i>-Chloridobis(4-methylpyridine-\k<i>N</i>)(4,4',4''-tri-<i>tert</i>-
butyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II)
hexafluoridophosphate acetone monosolvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 107.865(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4041(9)
_cell_length_b                   12.7834(6)
_cell_length_c                   21.9468(11)
_cell_measurement_reflns_used    1716
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      20.156
_cell_measurement_theta_min      2.518
_cell_volume                     4380.3(4)
_computing_cell_refinement       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>APEX2</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      156(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.1291
_diffrn_reflns_av_sigmaI/netI    0.1647
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow--brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0587
_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^)+(0.1000P)^2^+0.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                4203
_reflns_number_total             7705
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5162sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311110