Carbonyl Complexes of Rhodium with N-Donor Ligands: Factors Determining the Formation of Terminal versus Bridging Carbonyls
Dzik, Wojciech I.; Creusen, Charlotte; de Gelder, René; Peters, Theo P. J.; Smits, Jan M. M.; de Bruin, Bas; Organometallics 29 (2010) 1629–; doi:10.1021/om901023n

data_4067583
_publ_contact_author
;
        Dr. B. de Bruin
        Department of Homogeneous Catalysis
        Van 't Hoff Institute for Molecular Sciences
        University of Amsterdam
        Nieuwe Achtergracht 166
        1018 WV Amsterdam
        The Netherlands
;
_publ_section_title
;
 Carbonyl Complexes of Rhodium with N-Donor Ligands: Factors Determining
 the Formation of Terminal versus Bridging Carbonyls
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1629
_journal_paper_doi               10.1021/om901023n
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C66 H76 F18 N12 O10 P3 Rh4'
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_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-07-27
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.368(8)
_cell_length_b                   30.368(8)
_cell_length_c                   9.2873(4)
_cell_measurement_reflns_used    618
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.120
_cell_volume                     8565(3)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
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_diffrn_measured_fraction_theta_max 0.507
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector \f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
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_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            82568
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_refine_ls_abs_structure_details
;
The absolute configuration assignment was based on 1686 Friedel pairs
(100% Friedel pair coverage) used to calculate the Flack parameter.
Flack H.D. (1983), Acta Cryst. A39, 876-881.
;
_refine_ls_abs_structure_Flack   0.11(12)
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0883
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+193.7336P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2187
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_obs         0.2183
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                3738
_reflns_number_observed          3738
_reflns_number_total             3781
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901023n_si_001.cif
_cod_data_source_block           WOJ12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (84 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C33 H38 F9 N6 O5 P1.50 Rh2'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     1021.97
_cod_database_code               4067583