Tetrakis[μ-<i>N</i>-(2,4,6-trimethylphenyl)acetamidato]-κ^4^<i>N</i>:<i>O</i>;κ^4^<i>O</i>:<i>N</i>-bis[(benzonitrile-κ<i>N</i>)rhodium(II)](<i>Rh</i>—<i>Rh</i>)
Eagle, Cassandra T.; Kpogo, Kenneth K.; Zink, Landon C.; Smith, Albert E.; Acta Crystallographica Section E 68 (2012) m877–; doi:10.1107/S1600536812024518

data_2235585
_publ_section_title
;
 Tetrakis[\m-<i>N</i>-(2,4,6-trimethylphenyl)acetamidato]-\k^4^<i>N</i>:<i>O</i>;\k^4^<i>O</i>:<i>N</i>-bis[(benzonitrile-\k<i>N</i>)rhodium(II)](<i>Rh</i>---<i>Rh</i>)
;
_journal_coeditor_code           QK2033
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m877
_journal_paper_doi               10.1107/S1600536812024518
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh2 (C11 H14 N O)4 (C7 H5 N)2]'
_chemical_formula_moiety         'C58 H66 N6 O4 Rh2'
_chemical_formula_sum            'C58 H66 N6 O4 Rh2'
_chemical_formula_weight         1117.01
_chemical_name_systematic
;
Tetrakis[\m-<i>N</i>-(2,4,6-trimethylphenyl)acetamidato]-
\k^4^<i>N</i>:<i>O</i>;\k^4^<i>O</i>:<i>N</i>-bis[(benzonitrile-
\k<i>N</i>)rhodium(II)](<i>Rh</i>---<i>Rh</i>)
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.9928(19)
_cell_length_b                   10.9928(19)
_cell_length_c                   21.4549(19)
_cell_measurement_reflns_used    32577
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      3.20
_cell_volume                     2592.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2011)'
_computing_data_collection       'CrystalClear (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear (Rigaku, 2011)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48863
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.705
_refine_ls_abs_structure_details 'Flack (1983), 1275 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+2.1713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                1950
_reflns_number_total             2969
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qk2033.cif
_cod_data_source_block           I
_cod_database_code               2235585
_cod_database_fobs_code          2235585