A tetragonal polymorph of tetra-μ~3~-chlorido-tetrakis[(η^5^-pentamethylcyclopentadienyl)ruthenium(II)]
Jones, Peter G.; Hrib, Cristian G.; Beer, Stephan; Tamm, Matthias; Acta Crystallographica Section E 63 (2007) m1785–m1785; doi:10.1107/S160053680702627X

data_2214082
_publ_section_title
;A tetragonal polymorph of
 tetra-\m~3~-chlorido-tetrakis[(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)]
;
_journal_coeditor_code           BT2380
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1785
_journal_page_last               m1785
_journal_paper_doi               10.1107/S160053680702627X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ru4 (C10 H15)4 Cl4]'
_chemical_formula_moiety         'C40 H60 Cl4 Ru4'
_chemical_formula_sum            'C40 H60 Cl4 Ru4'
_chemical_formula_weight         1086.96
_chemical_name_systematic
tetra-\m~3~-chlorido-[tetrakis(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)]
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0733(8)
_cell_length_b                   12.0733(8)
_cell_length_c                   14.9611(15)
_cell_measurement_reflns_used    5126
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2180.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13332
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.328
_refine_ls_abs_structure_details 'Flack (1983), 1573 Friedel pairs'
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+1.4509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                3068
_reflns_number_total             3314
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt2380.cif
_cod_data_source_block           I
_cod_database_code               2214082
_cod_database_fobs_code          2214082