Synthesis, Structure, and Fluxional Behavior of Bis(cyclooctatetraene)ruthenium(0) and Its Derivatives
Bennett, Martin A.; Neumann, Horst; Willis, Anthony C.; Ballantini, Valter; Pertici, Paolo; Mann, Brian E.; Organometallics 16 (1997) 2868–; doi:10.1021/om970065j

data_4078369
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
;
 Synthesis, Structure, and Fluxional Behavior of
 Bis(cyclooctatetraene)ruthenium(0) and Its Derivatives
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2868
_journal_paper_doi               10.1021/om970065j
_journal_volume                  16
_journal_year                    1997
_chemical_formula_moiety         'C19 H25 P Ru '
_chemical_formula_sum            'C19 H25 P Ru'
_chemical_formula_weight         385.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Mar  5 15:44:27 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.669(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.570(2)
_cell_length_b                   11.347(2)
_cell_length_c                   13.199(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      50.2
_cell_measurement_theta_min      46.8
_cell_volume                     1702.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03146
_diffrn_orient_matrix_UB_12      0.02428
_diffrn_orient_matrix_UB_13      -0.07271
_diffrn_orient_matrix_UB_21      0.06123
_diffrn_orient_matrix_UB_22      0.06306
_diffrn_orient_matrix_UB_23      0.00552
_diffrn_orient_matrix_UB_31      0.05474
_diffrn_orient_matrix_UB_32      -0.05657
_diffrn_orient_matrix_UB_33      -0.02503
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.39
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4330
_diffrn_reflns_theta_max         27.54
_diffrn_standards_decay_%        -0.26
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       8.89867
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.269
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0203
_refine_ls_shift/esd_max         0.0290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0245
_reflns_number_observed          3256
_reflns_number_total             4135
_reflns_observed_criterion       3.00
_cod_data_source_file            om970065j.cif
_cod_data_source_block           Ru_cod2_PMe3
_cod_original_cell_volume        1702.8(4)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C19 H25 P Ru '
_cod_database_code               4078369