Unprecedented Hybrid Scorpionate/Phosphine Ligand Able To Be Anchored to Carbosilane Dendrimers
Miguel A. Casado; Verena Hack; José A. Camerano; Miguel A. Ciriano; Cristina Tejel; Luis A. Oro; Inorganic Chemistry 44 (2005) 9122–9124; doi:10.1021/ic051279t

data_4310175
_publ_contact_author_address
;
 Dr. Cristina Tejel
 Departamento de Qu\'imica Inorg\'anica
 Instituto de Ciencia de Materiales de Arag\'on
 C.S.I.C.-Universidad de Zaragoza
 50009 Zaragoza, Spain
;
_publ_contact_author_email       ctejel@unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Cristina Tejel'
_publ_contact_author_phone       '+34 976 762285'
_publ_section_title
;
Unprecedented Hybrid Scorpionate/Phosphine Ligand Able To Be Anchored to
Carbosilane Dendrimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9122
_journal_page_last               9124
_journal_paper_doi               10.1021/ic051279t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C30 H35 B N4 P Rh'
_chemical_formula_sum            'C30 H35 B N4 P Rh'
_chemical_formula_weight         596.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2487(9)
_cell_length_b                   10.7799(6)
_cell_length_c                   32.9759(19)
_cell_measurement_reflns_used    5472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.33
_cell_volume                     5308.9(5)
_computing_cell_refinement       'SAINT+ v. 6.01 (Bruker AXS 2000)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS 2000)'
_computing_data_reduction        'SAINT+ v. 6.01 (Bruker AXS 2000)'
_computing_molecular_graphics    'XP program, SHELXTL v. 6.10, Bruker 2000'
_computing_publication_material  'XCIF program, SHELTXL v. 6.10, Bruker 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\W rotations with narrow frames'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            16590
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction (1996) Bruker-AXS
 Nithin SAINT+ package, v. 6.01
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                4806
_reflns_number_total             5784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051279tsi20050729_060756.cif
_cod_data_source_block           cta24ac
_cod_database_code               4310175