Removal of Metal−Metal Bonding in a Dimetallic Paddlewheel Complex: Molecular and Electronic Structure of Bis(phenyl) Dirhodium(III) Carboxamidate Compounds
Wolf, Joffrey; Poli, Rinaldo; Xie, Jian-Hua; Nichols, Jason; Xi, Bin; Zavalij, Peter; Doyle, Michael P.; Organometallics 27 (2008) 5836–; doi:10.1021/om800631b

data_4072165
_publ_section_title
;
 Removal of Metal&#x2212;Metal Bonding in a Dimetallic Paddlewheel
 Complex: Molecular and Electronic Structure of Bis(phenyl) Dirhodium(III)
 Carboxamidate Compounds
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5836
_journal_paper_doi               10.1021/om800631b
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C28 H46 N6 O4 Rh2, B F4'
_chemical_formula_sum            'C28 H46 B F4 N6 O4 Rh2'
_chemical_formula_weight         823.34
_chemical_name_systematic
; 
Tetrakis-\m-(caprolactamate)-bis(acetonitrile)dirhodium(II,III) 
tetrafluoroborate 
;
_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
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7453(9)
_cell_length_b                   16.8043(7)
_cell_length_c                   9.9841(4)
_cell_measurement_reflns_used    6170
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     3480.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      606,435,230,1206
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0041331
_diffrn_orient_matrix_UB_12      0.0082819
_diffrn_orient_matrix_UB_13      0.0590883
_diffrn_orient_matrix_UB_21      -0.0449388
_diffrn_orient_matrix_UB_22      -0.0344648
_diffrn_orient_matrix_UB_23      0.0067748
_diffrn_orient_matrix_UB_31      0.0168821
_diffrn_orient_matrix_UB_32      -0.0936156
_diffrn_orient_matrix_UB_33      0.0024532
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26830
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.31
_diffrn_source_current           20
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP (Sheldrick, 1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             1676
_exptl_crystal_id                'Doyle/Nichols xtal#2'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+5.28P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                2270
_reflns_number_total             3176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800631b_si_002.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4072165
_diffrn_measurement_total_frames-ccd 2477
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 53
_diffrn_measurement_total_time-ccd 41.39
_diffrn_measurement_frame_size-ccd 512