(3-Methylbenzonitrile-κ<i>N</i>)tetrakis(μ-<i>N</i>-phenylacetamidato)-κ^4^<i>N</i>:<i>O</i>;κ^4^<i>O</i>:<i>N</i>-dirhodium(II)(<i>Rh</i>—<i>Rh</i>)
Eagle, Cassandra T.; Atem-Tambe, Nkongho; Kpogo, Kenneth K.; Tan, Jennie; Quarshie, Fredricka; Acta Crystallographica Section E 69 (2013) m639–; doi:10.1107/S1600536813029838

data_2238906
_publ_section_title
;
 (3-Methylbenzonitrile-\k<i>N</i>)tetrakis(\m-<i>N</i>-phenylacetamidato)-\k^4^<i>N</i>:<i>O</i>;\k^4^<i>O</i>:<i>N</i>-dirhodium(II)(<i>Rh</i>---<i>Rh</i>)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m639
_journal_paper_doi               10.1107/S1600536813029838
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Rh2 (C8 H8 N O)4 (C8 H7 N)]'
_chemical_formula_moiety         'C40 H39 N5 O4 Rh2'
_chemical_formula_sum            'C40 H39 N5 O4 Rh2'
_chemical_formula_weight         859.58
_chemical_name_systematic
(3-Methylbenzonitrile-\k<i>N</i>)tetrakis(\m-<i>N</i>-phenylacetamidato)-\k^4^<i>N</i>:<i>O</i>;\k^4^<i>O</i>:<i>N</i>-dirhodium(II)(<i>Rh</i>---<i>Rh</i>)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                72.337(5)
_cell_angle_beta                 66.780(5)
_cell_angle_gamma                82.742(6)
_cell_formula_units_Z            2
_cell_length_a                   11.7109(13)
_cell_length_b                   13.0181(14)
_cell_length_c                   13.3980(14)
_cell_measurement_reflns_used    14162
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.0
_cell_volume                     1788.6(3)
_computing_cell_refinement       '<i>CrystalClear-SM Auto</i> (Rigaku, 2011)'
_computing_data_collection       '<i>CrystalClear-SM Auto</i> (Rigaku, 2011)'
_computing_data_reduction        '<i>CrystalClear-SM Auto</i> (Rigaku, 2011)'
_computing_molecular_graphics    '<i>CrystalStructure</i> (Rigaku, 2010)'
_computing_publication_material
;
<i>CrystalStructure</i> (Rigaku, 2010) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>SHELXL2013</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_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 scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18460
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.858
_refine_ls_extinction_coef       0
_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_constraints    0
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.6123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                5635
_reflns_number_total             8156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2497.cif
_cod_data_source_block           I
_cod_database_code               2238906
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              57452
_shelx_res_checksum              41332
_shelxl_version_number           .2013