Coordination Effects on Electron Distributions for Rhodium Complexes of the Redox-Active Bis(3,5-di-tert-butyl-2-phenolate)amide Ligand
Géza Szigethy; David W. Shaffer; Alan F. Heyduk; Inorganic Chemistry 51 (2012) 12606–12618; doi:10.1021/ic2026076

data_4331113
_publ_section_title
;
 Coordination Effects on Electron Distributions for Rhodium Complexes of
 the Redox-Active Bis(3,5-di-tert-butyl-2-phenolate)amide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12606
_journal_page_last               12618
_journal_paper_doi               10.1021/ic2026076
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'2(C43 H55 N4 O2 Rh), 4(C4 H8 O), 0.5(C5 H12)'
_chemical_formula_sum            'C104.5 H148 N8 O8 Rh2'
_chemical_formula_weight         1850.13
_chemical_name_common            (ONO)Rh(py)3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4517(10)
_cell_length_b                   28.7074(12)
_cell_length_c                   31.8954(14)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.24
_cell_volume                     20557.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      83(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            217984
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7880
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         21056
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+40.0984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                15194
_reflns_number_total             21056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2026076_si_001_1.cif
_cod_data_source_block           afh281
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C104.50 H148 N8 O8 Rh2'
_cod_database_code               4331113