Pentamethylcyclopentadienyl ruthenium "pogo stick" complexes with nitrogen donor ligands.
Peters, Marius; Bannenberg, Thomas; Bockfeld, Dirk; Tamm, Matthias; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4228–4238; doi:10.1039/c9dt00577c

data_7049186
_publ_section_title
;
 Pentamethylcyclopentadienyl ruthenium &quot;pogo stick&quot; complexes
 with nitrogen donor ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4228
_journal_page_last               4238
_journal_paper_doi               10.1039/c9dt00577c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C37 H51 N3 Ru'
_chemical_formula_sum            'C37 H51 N3 Ru'
_chemical_formula_weight         638.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-09-28 deposited with the CCDC.    2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                83.065(3)
_cell_angle_beta                 79.713(3)
_cell_angle_gamma                60.953(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3355(4)
_cell_length_b                   10.4767(4)
_cell_length_c                   19.0232(7)
_cell_measurement_reflns_used    45538
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.0960
_cell_measurement_theta_min      4.7110
_cell_volume                     1770.45(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_publication_material
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXS-97 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        75.000
_diffrn_reflns_theta_max         76.262
_diffrn_reflns_theta_min         4.729
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       irregular
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7365
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.8479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6866
_reflns_number_total             7365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00577c3.cif
_cod_data_source_block           mp16fr
_cod_depositor_comments
'Adding full bibliography for 7049185--7049190.cif.'
_cod_original_cell_volume        1770.44(13)
_cod_database_code               7049186
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.756
_oxdiff_exptl_absorpt_empirical_full_max 1.300
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              61473