Structure and Reactivity of Rhodium(I) Complexes Based on Electron-Withdrawing Pyrrolyl-PCP-Pincer Ligands
Kossoy, Elizaveta; Rybtchinski, Boris; Diskin-Posner, Yael; Shimon, Linda J. W.; Leitus, Gregory; Milstein, David; Organometallics 28 (2009) 523–; doi:10.1021/om800792y

data_4068385
_publ_section_title
;
 Structure and Reactivity of Rhodium(I) Complexes Based on
 Electron-Withdrawing Pyrrolyl-PCP-Pincer Ligands
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              523
_journal_paper_doi               10.1021/om800792y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C36 H47 N7 P3 Rh'
_chemical_formula_sum            'C36 H47 N7 P3 Rh'
_chemical_formula_weight         773.63
_chemical_name_systematic
; 
 ? 
;
_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                 112.2191(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7698(2)
_cell_length_b                   12.2296(3)
_cell_length_c                   18.4779(3)
_cell_measurement_reflns_used    42590
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     3508.20(11)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package Bruker - Nonius'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45263
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.8902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunks
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0536P)^2^+0.3942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                5833
_reflns_number_total             8331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800792y_si_002.cif
_cod_data_source_block           m784new
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3508.08(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4068385