Spontaneous disproportionation of rhodium(i) bisoxazolinates to rhodium(ii)Electronic supplementary information (ESI) available: synthetic procedures (including 1H NMR, 13C NMR and elemental analysis data), EPR spectrum and cyclic voltammogram. See http://www.rsc.org/suppdata/cc/b1/b110183h/
Willems, Sander T. H.; Russcher, Jaap C.; Budzelaar, Peter H. M.; Bruin, Bas de; Gelder, René de; Smits, Jan M. M.; W. Gal, Anton; Chemical Communications  (2002) 148–; doi:10.1039/b110183h

data_7114086
_publ_section_title
;
 Spontaneous disproportionation of rhodium(i) bisoxazolinates to
 rhodium(ii)Electronic supplementary information (ESI) available:
 synthetic procedures (including 1H NMR, 13C NMR and elemental analysis
 data), EPR spectrum and cyclic voltammogram. See
 http://www.rsc.org/suppdata/cc/b1/b110183h/
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              148
_journal_paper_doi               10.1039/b110183h
_journal_year                    2002
_chemical_formula_sum            'C30 H50 N4 O4 Rh'
_chemical_formula_weight         633.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2001-10-30
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.2252(9)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.5080(4)
_cell_length_b                   10.9760(2)
_cell_length_c                   17.9908(3)
_cell_measurement_reflns_used    17110
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      1.180
_cell_volume                     3113.58(11)
_computing_data_collection       'Nonius "Collect" program suite'
_computing_data_reduction        'Nonius "DENZO SMN" program suite'
_computing_molecular_graphics
;
PLUTON (Spek, 1993),
PLATON (Spek, 1990, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measurement_device       'Nonius KappaCCD on rotating anode'
_diffrn_measurement_method       'area detector \f and \w scan'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17110
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown-red'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough fragment'
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_Flack   -0.024(17)
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0282
_refine_ls_R_factor_obs          0.0282
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.7031P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0792
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_obs         0.0765
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                10348
_reflns_number_observed          10348
_reflns_number_total             10938
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110183h.txt
_cod_data_source_block           SAND1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (88
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (152
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7114086