Syntheses, Structures, and Reactivity of New Pentamethylcyclopentadienyl-Rhodium(III) and -iridium(III) 4-Acyl-5-Pyrazolonate Complexes
Claudio Pettinari; Riccardo Pettinari; Mauro Fianchini; Fabio Marchetti; Brian W. Skelton; Allan H. White; Inorganic Chemistry 44 (2005) 7933–7942; doi:10.1021/ic050985r

data_4309888
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
Syntheses, Structures, and Reactivity of New
Pentamethylcyclopentadienyl-Rhodium(III) and -iridium(III)
4-Acyl-5-Pyrazolonate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7933
_journal_page_last               7942
_journal_paper_doi               10.1021/ic050985r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34 H34 Cl N2 O2 Rh'
_chemical_formula_weight         641.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.429(2)
_cell_angle_beta                 95.937(2)
_cell_angle_gamma                106.875(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2875(6)
_cell_length_b                   13.7780(10)
_cell_length_c                   14.6100(10)
_cell_measurement_reflns_used    4929
_cell_measurement_temperature    150
_cell_measurement_theta_max      36.7
_cell_measurement_theta_min      2.58
_cell_volume                     1468.07(18)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .067
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27373
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .706
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       bar
_exptl_crystal_F_000             660
_exptl_crystal_size_max          .15
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_exptl_crystal_size_min          .06
_refine_diff_density_max         1.784
_refine_diff_density_min         -.957
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     361
_refine_ls_number_reflns         11973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .044
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         13.399
_reflns_Friedel_coverage         0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              -23
_reflns_limit_l_max              24
_reflns_limit_l_min              -25
_reflns_number_gt                11973
_reflns_number_total             15079
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic050985rsi20050616_065955_6.cif
_cod_data_source_block           cpqsrh
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C34 H34 Cl1 N2 O2 Rh1'
_cod_database_code               4309888