Effect of Ancillary Ligation on the Relative Bond Disruption Enthalpies of Ru−H and Ru−Cl Bonds in Cp(PR3)2RuX (PR3= PMe3, PMe2Ph, PMePh2, PPh3; X = H, Cl)
Freeman, Samuel T. N.; Lemke, Frederick R.; Haar, Christopher M.; Nolan, Steven P.; Petersen, Jeffrey L.; Organometallics 19 (2000) 4828–; doi:10.1021/om000420x

data_4077544
_publ_section_title
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 Effect of Ancillary Ligation on the Relative Bond Disruption Enthalpies
 of Ru&#x2212;H and Ru&#x2212;Cl Bonds in Cp(PR3)2RuX (PR3= PMe3, PMe2Ph,
 PMePh2, PPh3; X = H, Cl)
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4828
_journal_paper_doi               10.1021/om000420x
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C21 H27 Cl P2 Ru'
_chemical_formula_weight         477.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.106(1)
_cell_length_b                   14.220(1)
_cell_length_c                   37.378(4)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.2
_cell_volume                     8560.6(12)
_computing_data_collection       'XSCANS 2.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       0mega
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            9040
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         -0.092
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0927
_refine_ls_wR_factor_obs         0.0746
_reflns_number_observed          4679
_reflns_number_total             7515
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000420x.cif
_cod_data_source_block           lemkeru2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8560.8(13)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4077544