Catalysis of Kumada-Tamao-Corriu coupling by a (P(O)C(O)P)Rh pincer complex.
Timpa, Samuel D.; Fafard, Claudia M.; Herbert, David E.; Ozerov, Oleg V.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5426–5429; doi:10.1039/c1dt10161g

data_7015850
_publ_section_title
;
 Catalysis of Kumada-Tamao-Corriu coupling by a (P(O)C(O)P)Rh pincer
 complex.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5426
_journal_page_last               5429
_journal_paper_doi               10.1039/c1dt10161g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H36 I O2 P2 Rh'
_chemical_formula_sum            'C24 H36 I O2 P2 Rh'
_chemical_formula_weight         648.28
_chemical_name_common            (POCOP)Rh(Ph)I
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 131.95(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.865(2)
_cell_length_b                   10.113(13)
_cell_length_c                   23.16(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      0.7456
_cell_measurement_theta_min      0.5252
_cell_volume                     2764(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25712
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.8350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0777
_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^)+(0.0528P)^2^+35.5033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                4797
_reflns_number_total             5994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10161g.txt
_cod_data_source_block           m:\stimpa\ovo579~g\ovo579~g\oz241d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2764(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015850