Alkene Complexes of Divalent and Trivalent Ruthenium Stabilized by Chelation. Dependence of Coordinated Alkene Orientation on Metal Oxidation State
Martin A. Bennett; Graham A. Heath; David C. R. Hockless; Ivan Kovacik; Anthony C. Willis; Journal of the American Chemical Society 120 (1998) 932–941; doi:10.1021/ja973282k

data_4116678
_publ_contact_author
;
Prof M. A. Bennett
Research School of Chemistry
Australian National University
Canberra ACT 0200 Australia
;
_publ_contact_author_email       ' bennett@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6249 0750 '
_publ_contact_author_phone       ' 61 2 6249 3639  '
_publ_section_title
;
 Alkene Complexes of Divalent and Trivalent Ruthenium Stabilized by
 Chelation. Dependence of Coordinated Alkene Orientation on Metal
 Oxidation State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              932
_journal_page_last               941
_journal_paper_doi               10.1021/ja973282k
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C20 H27 N O4 Ru '
_chemical_formula_sum            'C20 H27 N O4 Ru'
_chemical_formula_weight         446.51
_chemical_name_systematic
;
Bis(acetylacetonato)(2-vinyl-N,N-dimethylaniline)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             1997-09-23
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 101.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.705(1)
_cell_length_b                   17.781(4)
_cell_length_c                   11.731(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      19.9
_cell_volume                     1986.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4799
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       0.00000062(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.928
_refine_ls_goodness_of_fit_obs   2.126
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0377
_refine_ls_wR_factor_obs         0.0357
_reflns_number_observed          3428
_reflns_number_total             4584
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ja973282k_1.cif
_cod_data_source_block           IXKA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00004|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1986.2(6)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C20 H27 N O4 Ru '
_cod_database_code               4116678