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_4077543
_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            'C31 H31 Cl P2 Ru'
_chemical_formula_weight         602.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.377(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.244(1)
_cell_length_b                   15.079(2)
_cell_length_c                   19.991(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7
_cell_volume                     2778.4(6)
_computing_data_collection       'XSCANS 2.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemes P4 diffractormeter'
_diffrn_measurement_method       omega
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6322
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00049(11)
_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   1.039
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_obs          0.0285
_refine_ls_shift/esd_max         -0.197
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.2495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0641
_refine_ls_wR_factor_obs         0.0569
_reflns_number_observed          3837
_reflns_number_total             4871
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000420x.cif
_cod_data_source_block           lemkeru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.2495P] 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^)+(0.0262P)^2^+0.2495P] 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        2778.3(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4077543