New Dinuclear Catalysts Rh2(N-O)2[(C6H4)P(C6H5)2]2 with Imidate Ligands: Synthesis and Isomerization from Head-to-Tail to Head-to-Head Configuration of the Imidate Ligands
Mario Barberis; Francisco Estevan; Pascual Lahuerta; Julia Pérez-Prieto; Mercedes Sanaú; Inorganic Chemistry 40 (2001) 4226–4229; doi:10.1021/ic010257d

data_4320097
_publ_section_title
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 New Dinuclear Catalysts Rh2(N-O)2[(C6H4)P(C6H5)2]2 with Imidate Ligands:
 Synthesis and Isomerization from Head-to-Tail to Head-to-Head
 Configuration of the Imidate Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4226
_journal_page_last               4229
_journal_paper_doi               10.1021/ic010257d
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C49 H43 Cl2 N3 O7 P2 Rh2'
_chemical_formula_weight         1124.52
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.774(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8114(8)
_cell_length_b                   19.5510(12)
_cell_length_c                   18.6265(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4583.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1959
_diffrn_reflns_av_sigmaI/netI    0.3403
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37991
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.963
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         13797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.2566
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                4596
_reflns_number_total             13797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010257d_1.cif
_cod_data_source_block           3(CH2Cl2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4320097