Hemilabile Properties of the η3-Allyldiphenylphosphine (ADPP) Homophosphaallyl Ligand: Synthesis and Reactions of [(η5-C5Me5)Ru(η3-ADPP)(η1-ADPP)][PF6]
Luis P. Barthel-Rosa; Kalyani Maitra; John H. Nelson; Inorganic Chemistry 37 (1998) 633–639; doi:10.1021/ic970634f

data_4322653
_publ_section_title
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 Hemilabile Properties of the \h3-Allyldiphenylphosphine (ADPP)
 Homophosphaallyl Ligand: Synthesis and Reactions of
 [(\h5-C5Me5)Ru(\h3-ADPP)(\h1-ADPP)][PF6]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              633
_journal_page_last               639
_journal_paper_doi               10.1021/ic970634f
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C29 H36 F6 O P2 Ru'
_chemical_formula_weight         677.59
_chemical_name_common            6
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.599(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7115(14)
_cell_length_b                   12.418(2)
_cell_length_c                   24.363(7)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      12.58
_cell_measurement_theta_min      2.93
_cell_volume                     2897.0(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      167(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5104
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1.80
_diffrn_standards_interval_count 97
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       wedge_block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .6
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+6.5539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0849
_refine_ls_wR_factor_obs         0.0805
_reflns_number_observed          3319
_reflns_number_total             3796
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970634f.cif
_cod_data_source_block           vjc169
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+6.5539P] 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^)+(0.0385P)^2^+6.5539P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2896.9(10)
_cod_database_code               4322653