Bulky Diphosphite-Modified Rhodium Catalysts: Hydroformylation and Characterization
Annemiek van Rooy; Paul C. J. Kamer; Piet W. N. M. van Leeuwen; Kees Goubitz; Jan Fraanje; Nora Veldman; Anthony L. Spek; Organometallics 15 (1996) 835–847; doi:10.1021/om950549k

data_4063227
_publ_section_title
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 Bulky Diphosphite-Modified Rhodium Catalysts: Hydroformylation and
 Characterization
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_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              835
_journal_page_last               847
_journal_paper_doi               10.1021/om950549k
_journal_volume                  15
_journal_year                    1996
_chemical_formula_sum            'C560 H712 Cl16 O64 P16 Rh8'
_chemical_formula_weight         10353.30
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.420(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   40.632(6)
_cell_length_b                   13.943(3)
_cell_length_c                   23.645(5)
_cell_measurement_temperature    150(2)
_cell_volume                     13383.7(45)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1929
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10159
_diffrn_reflns_theta_max         23.48
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.436
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             5456
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.935
_refine_ls_goodness_of_fit_obs   1.169
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      0.933
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_obs          0.0815
_refine_ls_shift/esd_max         -0.742
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1643
_refine_ls_wR_factor_obs         0.1374
_reflns_number_observed          4807
_reflns_number_total             9873
_reflns_observed_criterion       >2sigma(I)
_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^)+(0.0509P)^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^)+(0.0509P)^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 
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_cod_database_code               4063227