Bis(η^5^-1,2,4-triisopropylcyclopentadienyl)ruthenium
Overby, Jason S.; Farrar, John M.; Hanusa, Timothy P.; Acta Crystallographica Section C 53 (1997) 1605–1606; doi:10.1107/S0108270197007014

data_2006649
_publ_contact_author
;
Dr Timothy P. Hanusa
Department of Chemistry
Vanderbilt University
Nashville, TN  37235
USA
;
_publ_section_title
;
 Bis(\h^5^-1,2,4-triisopropylcyclopentadienyl)ruthenium
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1605
_journal_page_last               1606
_journal_paper_doi               10.1107/S0108270197007014
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ru (C14 H23)2]'
_chemical_formula_moiety         'C28 H46 Ru '
_chemical_formula_sum            'C28 H46 Ru'
_chemical_formula_weight         483.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.41(2)
_cell_angle_beta                 116.03(2)
_cell_angle_gamma                73.95(2)
_cell_formula_units_Z            1
_cell_length_a                   9.156(3)
_cell_length_b                   9.509(2)
_cell_length_c                   8.701(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.3
_cell_measurement_theta_min      54.8
_cell_volume                     653.4(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985), DIRDIF (Beurskens, 1984)'
_diffrn_ambient_temperature      293.0
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2095
_diffrn_reflns_theta_max         60.09
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.009
_exptl_absorpt_correction_T_max  0.286
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   'empirical via \y scans '
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             258.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0350
_refine_ls_shift/esd_max         0.0297
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0462
_reflns_number_observed          1944
_reflns_number_total             1952
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            bs1021.cif
_cod_data_source_block           Cp3iRu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C28 H46 Ru '
_cod_database_code               2006649