Synthesis of a Rhodium(III) Diethyl μ-Carbonato Complex in the Reaction of CO2, H2O, and Ethylene
Choi, Jun-Chul; Kohno, Kazufumi; Otsuka, Michiko; Yasuda, Hiroyuki; Sakakura, Toshiyasu; Organometallics 30 (2011) 6060–; doi:10.1021/om200303w

data_4064743
_publ_section_title
;
 Synthesis of a Rhodium(III) Diethyl \m-Carbonato Complex in the Reaction
 of CO2, H2O, and Ethylene
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6060
_journal_paper_doi               10.1021/om200303w
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C17 H46 Cl2 O3 P4 Rh2'
_chemical_formula_weight         699.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                103.470(3)
_cell_angle_beta                 100.754(3)
_cell_angle_gamma                94.784(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0624(17)
_cell_length_b                   9.7950(19)
_cell_length_c                   17.009(3)
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.225
_cell_measurement_theta_min      2.308
_cell_volume                     1429.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8173
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.5566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.946
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+2.0512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                5598
_reflns_number_total             6042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200303w_si_002.cif
_cod_data_source_block           ots236d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064743