(3-Methylbenzonitrile-1κ<i>N</i>)-<i>cis</i>-tetrakis(μ-<i>N</i>-phenylacetamidato)-1:2κ^4^<i>N</i>:<i>O</i>;1:2κ^4^<i>O</i>:<i>N</i>-dirhodium(II)(<i>Rh</i>—<i>Rh</i>)
Eagle, Cassandra T.; Quarshie, Fredricka; Cook, Kevin M.; Acta Crystallographica Section E 70 (2014) m304–; doi:10.1107/S1600536814016031

data_2239804
_publ_section_title
;
 (3-Methylbenzonitrile-1\k<i>N</i>)-<i>cis</i>-tetrakis(\m-<i>N</i>-phenylacetamidato)-1:2\k^4^<i>N</i>:<i>O</i>;1:2\k^4^<i>O</i>:<i>N</i>-dirhodium(II)(<i>Rh</i>---<i>Rh</i>)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m304
_journal_paper_doi               10.1107/S1600536814016031
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Rh2 (C8 H8 N O)4 (C8 H7 N1)]'
_chemical_formula_moiety         'C40 H39 N5 O4 Rh2'
_chemical_formula_sum            'C40 H39 N5 O4 Rh2'
_chemical_formula_weight         859.59
_chemical_name_systematic
(3-Methylbenzonitrile-1\k<i>N</i>)-<i>cis</i>-tetrakis(\m-<i>N</i>-phenylacetamidato)-1:2\k^4^<i>N</i>:<i>O</i>;1:2\k^4^<i>O</i>:<i>N</i>-dirhodium(II)(<i>Rh</i>---<i>Rh</i>)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   15.3319(14)
_cell_length_b                   18.3248(16)
_cell_length_c                   12.9564(12)
_cell_measurement_reflns_used    27167
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.03
_cell_volume                     3640.2(6)
_computing_cell_refinement       '<i>PROCESS-AUTO</i> (Rigaku, 2010)'
_computing_data_collection       '<i>PROCESS-AUTO</i> (Rigaku, 2010)'
_computing_data_reduction        '<i>PROCESS-AUTO</i> (Rigaku, 2010)'
_computing_molecular_graphics    '<i>CrystalStructure</i> (Rigaku, 2010)'
_computing_publication_material  '<i>CrystalStructure</i> (Rigaku, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36328
_diffrn_reflns_theta_full        27.400
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.030
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1744.00
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+7.3733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                3154
_reflns_number_total             4292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2125sup1.cf
_cod_data_source_block           I
_cod_database_code               2239804
_cod_database_fobs_code          2239804
_shelx_hkl_checksum              21176
_shelx_res_checksum              6295
_shelxl_version_number           .2013