Synthesis and Investigation of [Cp*(PMe3)Rh(H)(H2)]+ and Its Partially Deuterated and Tritiated Isotopomers: Evidence for a Hydride/Dihydrogen Structure
Felicia L. Taw; Heather Mellows; Peter S. White; Frederick J. Hollander; Robert G. Bergman; Maurice Brookhart; D. Michael Heinekey; Journal of the American Chemical Society 124 (2002) 5100–5108; doi:10.1021/ja0165990

data_4114779
_publ_section_title
;
 Synthesis and Investigation of [Cp*(PMe3)Rh(H)(H2)]+ and Its Partially
 Deuterated and Tritiated Isotopomers: Evidence for a Hydride/Dihydrogen
 Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5100
_journal_page_last               5108
_journal_paper_doi               10.1021/ja0165990
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'Rh2 P2 C58 H60 B F24 '
_chemical_formula_sum            'C58 H60 B F24 P2 Rh2'
_chemical_formula_weight         1491.63
_chemical_name_systematic        ?
_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                90.833(1)
_cell_angle_beta                 95.243(1)
_cell_angle_gamma                90.721(1)
_cell_formula_units_Z            2
_cell_length_a                   12.6439(4)
_cell_length_b                   13.4981(4)
_cell_length_c                   18.8481(5)
_cell_measurement_reflns_used    8072
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.50
_cell_volume                     3202.67(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63716
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1495.18
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         22.20
_refine_diff_density_min         -13.90
_refine_ls_extinction_coef       1.796(271)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   3.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         9084
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.135
_refine_ls_wR_factor_obs         0.090
_reflns_number_observed          9465
_reflns_number_total             11243
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ja0165990_s1_2.cif
_cod_data_source_block           c00027
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Rh2 P2 C58 H60 B F24 '
_cod_database_code               4114779