Water-soluble hydroxyalkylated phosphines: examples of their differing behaviour toward ruthenium and rhodium.
Higham, Lee J.; Whittlesey, Michael K.; Wood, Paul T.; Dalton transactions (Cambridge, England : 2003)  (2004) 4202–4208; doi:10.1039/b411701h

data_7014243
_publ_section_title
;
 Water-soluble hydroxyalkylated phosphines: examples of their differing
 behaviour toward ruthenium and rhodium.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4202
_journal_page_last               4208
_journal_paper_doi               10.1039/b411701h
_journal_year                    2004
_chemical_formula_sum            'C30 H40 Cl2 O6 P4 Ru'
_chemical_formula_weight         792.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.87(2)
_cell_angle_beta                 105.120(10)
_cell_angle_gamma                109.15(2)
_cell_formula_units_Z            1
_cell_length_a                   9.283(2)
_cell_length_b                   10.008(6)
_cell_length_c                   10.5680(10)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_volume                     859.1(6)
_computing_cell_refinement       'Denzo (Otwinowski, 1987)'
_computing_data_collection       'Rigaku Control software'
_computing_data_reduction        'Scalepack (Otwinowski, 1987)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5570
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0480(77)
_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   1.010
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_obs          0.0641
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2084
_refine_ls_wR_factor_obs         0.1666
_reflns_number_observed          2003
_reflns_number_total             2962
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b411701h.txt
_cod_data_source_block           1
_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^)+(0.1188P)^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^)+(0.1188P)^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_sg_symbol_H-M      P-1
_cod_database_code               7014243